Sadegh Salehzadeh | Bu-Ali Sina University (original) (raw)
Papers by Sadegh Salehzadeh
Inorganica Chimica Acta, Aug 1, 2018
This is a PDF file of an unedited manuscript that has been accepted for publication. As a service... more This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II) complexes: dimerization of binuclear Cu(II) complexes with help of perchlorate anions
Inorganica Chimica Acta, Apr 1, 2010
The reaction of Ph2PCH2CH2PPh2 (dppe) with BrCH2C(O)C6H4NO2 (1:1.05 molar ratio) in acetone produ... more The reaction of Ph2PCH2CH2PPh2 (dppe) with BrCH2C(O)C6H4NO2 (1:1.05 molar ratio) in acetone produces a mixture of the new monophosphonium salt [Ph2PCH2CH2PPh2CH2C(O)C6H4NO2]Br (1) and the diphosphonium salt [NO2C6H4C(O)CH2PPh2CH2CH2PPh2CH2C(O)C6H4NO2]Br2 (2). Compound 2 was insoluble in acetone and thus easily separated from the solution of 1. Further, by reacting both the mono- and diphosphonium salts with the appropriate bases the bidentate phosphorus ylides, [Ph2PCH2CH2PPh2CHC(O)C6H4NO2] (3) and [NO2C6H4C(O)CHPPh2CH2CH2PPh2CHC(O)C6H4NO2] (4) were obtained. The reaction of ligand 3 with mercury(II) halides in dry methanol leads to the formation of the P,P-coordinated monomeric complexes {HgX2(Ph2PCH2CH2PPh2CHC(O)C6H4NO2)2} [X=Cl (5), Br (6), I (7)]. The structure of complex 7 being unequivocally determined by single crystal X-ray diffraction techniques. Characterization of these species was also performed by elemental analysis, IR spectroscopy and 1H, 31P, and 13C NMR techniques. These analyses being consistent with a 2:1 stoichiometry ylide/Hg(II) for compounds 5 through 7. Results obtained from theoretical studies are also consistent with a product in which two ylides are coordinated to the Hg(II) center through their phosphine groups, being this product the most stable among all the possible products.
Journal of Coordination Chemistry, Feb 20, 2010
Cd(ΙΙ) and Cu(II) complexes of an acyclic pentadentate Schiff base were prepared by template cond... more Cd(ΙΙ) and Cu(II) complexes of an acyclic pentadentate Schiff base were prepared by template condensation of two equivalents of 2-acetylpyridine with one equivalent of bis(3-aminopropyl)amine in methanol. The resulting complexes [CdL(NO3)]ClO4 (1) and [CuL](ClO4)2 · CH3CN (2) were characterized by X-ray crystallography, elemental analysis, IR and mass spectrometry in both cases and by NMR in the case of 1. The X-ray crystallographic structure determination of these complexes revealed six-coordinate distorted octahedral geometry for 1, with the sixth coordination by nitrate and five-coordinate for 2 with trigonal-bipyramidal Cu(II).
Journal of Molecular Liquids, 2016
Theoretical study on the strength of interaction between hydrated lanthanide cations and some org... more Theoretical study on the strength of interaction between hydrated lanthanide cations and some organic aromatic compounds has been reported. At first, the interactions of two hydrated metal cations, ]M(H 2 O) 9 [ 3+ (M = La 3+ , Lu 3+), with π-system of a number of benzene derivatives including electron donating and electron withdrawing substituents were studied. The results confirm that ]Lu(H 2 O) 9 [ 3+ has more affinity to adsorb on benzene ring and its derivatives than [La(H 2 O) 9 [ 3+. Then the interactions of above cations with carbon atoms of the benzene ring were compared with those between the [La(H 2 O) 9 ] 3+ cation and C 80 H 20 armchair single-wall carbon nanotubes (SWCNTs) and also fullerene molecule. The results showed that, the interaction in two latter systems is considerably larger than those in corresponding complexes of benzene and its derivatives. It seems that the curvature of the surface of SWCNT and fullerene molecules provides an excellent location for landing of [La(H 2 O) 9 ] 3+ cation on the organic aromatic compounds through its four H 2 O molecules. Also the study on bond critical points (BCPs) between ]La(H 2 O) 9 [ 3+ cation and the SWCNT, fullerene and benzene and its derivatives indicates that among all systems investigated here the {[La(H 2 O) 9 ] 3+ …… SWCNT} has the greatest values of electron density (ρ).
Chemical Papers, 2020
Macroayclic complexes of Ni(II), Cu(II) and Co(II) were synthesized via the reaction of 1,4-bis(o... more Macroayclic complexes of Ni(II), Cu(II) and Co(II) were synthesized via the reaction of 1,4-bis(o-aminobenzyl)-1,4-diazacycloheptane (L) with the respective metal salts. The polyamine ligand and the corresponding complexes were characterized by mass spectrometry, elemental analysis and FT-IR and for [CuL](ClO 4) 2 (2), by a single crystal X-ray structural analysis which revealed the copper was in a square planar environment. The interaction of the ligand and its complexes with calf thymus DNA (ct-DNA) at pH 7.4 was investigated by UV-Vis, competitive fluorescence spectroscopic methods and dynamic viscosity measurements. These results of these experiments supported intercalative mode of binding. The competitive fluorescence studies in the presence of methylene blue (MB) as an intercalator probe showed that the ligand and its complexes were able to release MB from DNA helix. Viscosity measurements were in good agreement with the results of the competitive fluorescence, indicating that all compounds are intercalating species.
The Journal of Chemical Physics, 2018
In this paper, for the first time, we want to clearly show that two types of binding energies, ci... more In this paper, for the first time, we want to clearly show that two types of binding energies, cited here as interaction energies (IEs) and stabilization energies (SEs), may need different values of basis set superposition error (BSSE) corrections. We also report the first calculation of the BSSE correction for the strain energies (E S) of supermolecular systems. For this purpose, the known atom by atom scheme of the counterpoise method was extended to mathematically show that the values of BSSE for IE versus SE of a defined system can be really different. Then the IE and SE values of some AB and ABC supermolecules were corrected for BSSE, calculated through the full counterpoise method (CP n) versus its atom by atom scheme (CP aa). The data confirmed that the CP aa accurately gives the different BSSE values for IE versus SE when there is a noticeable difference between the values of these energies. In the above case, the CP n method that gives a single value of BSSE for both IE and SE is not a suitable choice for correcting the SE values.
Molecular Physics, 2016
DFT and MP2 calculations were used to determine the nature of non-covalent tellurium-π interactio... more DFT and MP2 calculations were used to determine the nature of non-covalent tellurium-π interactions in R 2 Te•••C 6 H 6 (R = H, F, Cl, CH 3) and C 4 H 4 Te•••C 6 H 6 systems. The results showed that the strength of Te•••π interaction follows the order F 2 Te > Cl 2 Te > tellurophene > H 2 Te > Me 2 Te. Also, the F 2 X•••π system complexes (X = Te or Se, π system = C 6 F 6 , C 6 (CH 3) 6 , Cr(C 6 H 6) 2 and coronene) were studied for investigating the direction of charge flow in Te•••π interaction. The obtained data expressed that the existence of electron withdrawing group on Te atom increases the strength of Te•••π interaction while the fluorine atoms on benzene ring decrease it. The breakdown of E int in the R 2 Te•••C 6 H 6 (R = H, F, Cl, CH 3) and C 4 H 4 Te•••C 6 H 6 systems using two dispersion corrected DFT methods showed that when the R group on divalent tellurium atom is an electron withdrawing substituent, the contribution of E elstat and E orb in total interaction energy increases and the value of E int is relatively large. The present data also showed that the intermolecular Te•••π interactions are slightly stronger than corresponding Se•••π interactions.
![Research paper thumbnail of Di-μ-chlorido-bis{chlorido[4-nitro-N-(pyridin-2-ylmethylidene-κN)aniline-κN]mercury(II)}](https://attachments.academia-assets.com/101704076/thumbnails/1.jpg)
](Acta Crystallographica Section E Structure Reports Online, 2011
Dalton Transactions
A water-soluble drug vehicle for N/O-coordinated favipiravir anion that releases drug favipiravir... more A water-soluble drug vehicle for N/O-coordinated favipiravir anion that releases drug favipiravir in acidic media.
Journal of Molecular Structure, Mar 1, 2018
New Journal of Chemistry, 2022
It is shown that, due to cooperativity versus anticooperativity of bonds, the total interaction e... more It is shown that, due to cooperativity versus anticooperativity of bonds, the total interaction energy of a complex, having weaker metal–ligand bonds, can be comparable to or even larger than that of a similar complex having stronger bonds.
Journal of Molecular Structure, 2022
Abstract In absolute methanol, one equivalent of tripodal tetraamines bis(3-aminopropyl)(2-aminoe... more Abstract In absolute methanol, one equivalent of tripodal tetraamines bis(3-aminopropyl)(2-aminoethyl)amine, ppe or (3-aminopropyl)-bis(2-aminoethyl)amine, pee condenses with three equivalents of 2-pyridinecarboxaldehyde. Upon the addition of Ni(II) salt to the solutions of produced Schiff base ligands, two new Schiff-base complexes, [Ni(py3ppe)](ClO4)2, (1), and [Ni(py3pee)](ClO4)2, (2), were prepared. Both complexes 1 and 2 were characterized by X-ray crystal structure analysis, CHN elemental analysis and FT-IR spectroscopy. The data show that both complexes have a distorted trigonal antiprism geometry for Ni(II) ion, in which the tertiary nitrogen atom has been not coordinated to the central metal ion. A DFT theoretical study at bp86/def2-tzvp level of theory on a series of this type of Ni(II) complexes shows that, interestingly, the values of metal–ligand interaction energies are very similar and are about 510 ± 2 kcal mol−1.
Journal of Molecular Structure, 2021
Abstract A new series of manganese(II) complexes , [Mn(L333)](ClO4)2, 1, [Mn(L332)](ClO42, 2 and ... more Abstract A new series of manganese(II) complexes , [Mn(L333)](ClO4)2, 1, [Mn(L332)](ClO42, 2 and [Mn(L322)](ClO4)2, 3, having the Schiff base ligands L333 = {[N(CH2CH2CH2N=CH(C5H4N))3]}, L332 = {[N(CH2CH2CH2N=CH-(C5H4N))2(CH2CH2=NCH(C5H4N)]},) L322 = {[N(CH2CH2CH2N=CH(C5H4N)(CH2CH2=NCH(C5H4N))2]}, respectively, were synthesized. The above complexes are products of the template condensation of 2-pyridinecarboxaldehyde and tris(3-aminopropyl)amine, tpt, bis(3-aminopropyl)(2-aminoethyl)amine, ppe, and (3-aminopropyl)-bis(2-aminoethyl)amine, pee, respectively, in the presence of Mn(II) ions. All complexes were characterized by X-ray diffraction, elemental analysis and FT-IR spectroscopy. X-ray crystal structure analysis of the above complexes shows that in all complexes the Mn(II) ion exhibits a mono-capped distorted trigonal antiprism geometry.
Polyhedron, 2021
Abstract Complexes containing multiple bonds between transition metals and group 14 elements with... more Abstract Complexes containing multiple bonds between transition metals and group 14 elements with (NHC) ligand have received much interest in theoretical and experimental studies and also play a critical role in a wide range of significant chemical and biological transformations. The present work seeks to characterize, the structural and nature of C→E and M≡E bonds in [Cp(CO)2M≡E←NHC(R)]+ (E=Si, Ge,Sn, Pb; M=Cr, Mo, W; R=H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3) complexes in the gas phase at M06-2X level nominated among seven DFT methods examined. The nature of C→E and M≡E bonds in the complexes is analyzed with NBO, AIM, EDA as well as ETS-NOCV. EDA results showed that the contribution of electrostatic interaction (ΔEelstat) in ΔEint of C→E bond is about 43%-59% and is slightly greater than that of orbital interaction (ΔEorb), which ΔEorb with a percentage is in the range of ∼36.3%-48.5%. On the other hand, in M≡E bond, the contribution of orbital interactions (ΔEorb), 49.3%-63.2%, in the total attractive interactions is larger than that of electrostatic interaction (ΔEelstat) 4 9.3%-63.2%. Also the EDA-NOCV confirms the existence of one σ-orbital and two π-orbitals between E and M atoms in most of the complexes investigated here.
Applied Organometallic Chemistry, 2018
We demonstrate herein the synthesis of a new copper Schiff base complex immobilized on silica-coa... more We demonstrate herein the synthesis of a new copper Schiff base complex immobilized on silica-coated Fe 3 O 4 nanoparticles. The structure and composition of this magnetic nanocatalyst were analyzed using Fourier transform infrared (FT-IR), X-ray powder diffraction (XRD), vibrating sample magnetometry (VSM), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) and inductively coupled plasma atomic emission spectroscopy (ICP-AES). This nanocomposite was found to be an efficient nanocatalyst for the synthesis of polysubstituted pyrrole derivatives and the products were isolated with high turnover number (TON) and high to excellent yields. Among the new synthesized polysubstituted pyrrole derivatives, we explored the first computational and experimental binding study of methyl 1-benzyl-4-(furan-2-yl)-2methyl-1H-pyrrole-3-carboxylate (SP-10) with calf thymus deoxyribonucleic acid (ct-DNA), suggesting their application as potential anticancer activity. In addition, the binding modes of SP-10 with DNA and human serum albumin (HSA) were verified by molecular docking technique.
International Journal of Biological Macromolecules, 2018
Preparation of a highly stable drug carrier by efficient immobilization of human serum albumin (H... more Preparation of a highly stable drug carrier by efficient immobilization of human serum albumin (HSA) on drug-loaded magnetic iron oxide nanoparticles. Biomac (2018),
![Research paper thumbnail of Comment on “A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF 4 as an efficient catalyst via an anomeric based oxidation: A joint experimental and theoretical study” [J. Mol. Struct. 1137 (2017) 674-680]](https://attachments.academia-assets.com/95038972/thumbnails/1.jpg)
](Journal of Molecular Structure, 2018
Comment on "A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF ... more Comment on "A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF 4 as an efficient catalyst via an anomeric based oxidation: A joint experimental and theoretical study" [
Journal of Biomolecular Structure and Dynamics, 2018
In vitro cytotoxicity and DNA/HSA interaction study of triamterene using molecular modelling and ... more In vitro cytotoxicity and DNA/HSA interaction study of triamterene using molecular modelling and multi-spectroscopic methods
Inorganica Chimica Acta, Aug 1, 2018
This is a PDF file of an unedited manuscript that has been accepted for publication. As a service... more This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II) complexes: dimerization of binuclear Cu(II) complexes with help of perchlorate anions
Inorganica Chimica Acta, Apr 1, 2010
The reaction of Ph2PCH2CH2PPh2 (dppe) with BrCH2C(O)C6H4NO2 (1:1.05 molar ratio) in acetone produ... more The reaction of Ph2PCH2CH2PPh2 (dppe) with BrCH2C(O)C6H4NO2 (1:1.05 molar ratio) in acetone produces a mixture of the new monophosphonium salt [Ph2PCH2CH2PPh2CH2C(O)C6H4NO2]Br (1) and the diphosphonium salt [NO2C6H4C(O)CH2PPh2CH2CH2PPh2CH2C(O)C6H4NO2]Br2 (2). Compound 2 was insoluble in acetone and thus easily separated from the solution of 1. Further, by reacting both the mono- and diphosphonium salts with the appropriate bases the bidentate phosphorus ylides, [Ph2PCH2CH2PPh2CHC(O)C6H4NO2] (3) and [NO2C6H4C(O)CHPPh2CH2CH2PPh2CHC(O)C6H4NO2] (4) were obtained. The reaction of ligand 3 with mercury(II) halides in dry methanol leads to the formation of the P,P-coordinated monomeric complexes {HgX2(Ph2PCH2CH2PPh2CHC(O)C6H4NO2)2} [X=Cl (5), Br (6), I (7)]. The structure of complex 7 being unequivocally determined by single crystal X-ray diffraction techniques. Characterization of these species was also performed by elemental analysis, IR spectroscopy and 1H, 31P, and 13C NMR techniques. These analyses being consistent with a 2:1 stoichiometry ylide/Hg(II) for compounds 5 through 7. Results obtained from theoretical studies are also consistent with a product in which two ylides are coordinated to the Hg(II) center through their phosphine groups, being this product the most stable among all the possible products.
Journal of Coordination Chemistry, Feb 20, 2010
Cd(ΙΙ) and Cu(II) complexes of an acyclic pentadentate Schiff base were prepared by template cond... more Cd(ΙΙ) and Cu(II) complexes of an acyclic pentadentate Schiff base were prepared by template condensation of two equivalents of 2-acetylpyridine with one equivalent of bis(3-aminopropyl)amine in methanol. The resulting complexes [CdL(NO3)]ClO4 (1) and [CuL](ClO4)2 · CH3CN (2) were characterized by X-ray crystallography, elemental analysis, IR and mass spectrometry in both cases and by NMR in the case of 1. The X-ray crystallographic structure determination of these complexes revealed six-coordinate distorted octahedral geometry for 1, with the sixth coordination by nitrate and five-coordinate for 2 with trigonal-bipyramidal Cu(II).
Journal of Molecular Liquids, 2016
Theoretical study on the strength of interaction between hydrated lanthanide cations and some org... more Theoretical study on the strength of interaction between hydrated lanthanide cations and some organic aromatic compounds has been reported. At first, the interactions of two hydrated metal cations, ]M(H 2 O) 9 [ 3+ (M = La 3+ , Lu 3+), with π-system of a number of benzene derivatives including electron donating and electron withdrawing substituents were studied. The results confirm that ]Lu(H 2 O) 9 [ 3+ has more affinity to adsorb on benzene ring and its derivatives than [La(H 2 O) 9 [ 3+. Then the interactions of above cations with carbon atoms of the benzene ring were compared with those between the [La(H 2 O) 9 ] 3+ cation and C 80 H 20 armchair single-wall carbon nanotubes (SWCNTs) and also fullerene molecule. The results showed that, the interaction in two latter systems is considerably larger than those in corresponding complexes of benzene and its derivatives. It seems that the curvature of the surface of SWCNT and fullerene molecules provides an excellent location for landing of [La(H 2 O) 9 ] 3+ cation on the organic aromatic compounds through its four H 2 O molecules. Also the study on bond critical points (BCPs) between ]La(H 2 O) 9 [ 3+ cation and the SWCNT, fullerene and benzene and its derivatives indicates that among all systems investigated here the {[La(H 2 O) 9 ] 3+ …… SWCNT} has the greatest values of electron density (ρ).
Chemical Papers, 2020
Macroayclic complexes of Ni(II), Cu(II) and Co(II) were synthesized via the reaction of 1,4-bis(o... more Macroayclic complexes of Ni(II), Cu(II) and Co(II) were synthesized via the reaction of 1,4-bis(o-aminobenzyl)-1,4-diazacycloheptane (L) with the respective metal salts. The polyamine ligand and the corresponding complexes were characterized by mass spectrometry, elemental analysis and FT-IR and for [CuL](ClO 4) 2 (2), by a single crystal X-ray structural analysis which revealed the copper was in a square planar environment. The interaction of the ligand and its complexes with calf thymus DNA (ct-DNA) at pH 7.4 was investigated by UV-Vis, competitive fluorescence spectroscopic methods and dynamic viscosity measurements. These results of these experiments supported intercalative mode of binding. The competitive fluorescence studies in the presence of methylene blue (MB) as an intercalator probe showed that the ligand and its complexes were able to release MB from DNA helix. Viscosity measurements were in good agreement with the results of the competitive fluorescence, indicating that all compounds are intercalating species.
The Journal of Chemical Physics, 2018
In this paper, for the first time, we want to clearly show that two types of binding energies, ci... more In this paper, for the first time, we want to clearly show that two types of binding energies, cited here as interaction energies (IEs) and stabilization energies (SEs), may need different values of basis set superposition error (BSSE) corrections. We also report the first calculation of the BSSE correction for the strain energies (E S) of supermolecular systems. For this purpose, the known atom by atom scheme of the counterpoise method was extended to mathematically show that the values of BSSE for IE versus SE of a defined system can be really different. Then the IE and SE values of some AB and ABC supermolecules were corrected for BSSE, calculated through the full counterpoise method (CP n) versus its atom by atom scheme (CP aa). The data confirmed that the CP aa accurately gives the different BSSE values for IE versus SE when there is a noticeable difference between the values of these energies. In the above case, the CP n method that gives a single value of BSSE for both IE and SE is not a suitable choice for correcting the SE values.
Molecular Physics, 2016
DFT and MP2 calculations were used to determine the nature of non-covalent tellurium-π interactio... more DFT and MP2 calculations were used to determine the nature of non-covalent tellurium-π interactions in R 2 Te•••C 6 H 6 (R = H, F, Cl, CH 3) and C 4 H 4 Te•••C 6 H 6 systems. The results showed that the strength of Te•••π interaction follows the order F 2 Te > Cl 2 Te > tellurophene > H 2 Te > Me 2 Te. Also, the F 2 X•••π system complexes (X = Te or Se, π system = C 6 F 6 , C 6 (CH 3) 6 , Cr(C 6 H 6) 2 and coronene) were studied for investigating the direction of charge flow in Te•••π interaction. The obtained data expressed that the existence of electron withdrawing group on Te atom increases the strength of Te•••π interaction while the fluorine atoms on benzene ring decrease it. The breakdown of E int in the R 2 Te•••C 6 H 6 (R = H, F, Cl, CH 3) and C 4 H 4 Te•••C 6 H 6 systems using two dispersion corrected DFT methods showed that when the R group on divalent tellurium atom is an electron withdrawing substituent, the contribution of E elstat and E orb in total interaction energy increases and the value of E int is relatively large. The present data also showed that the intermolecular Te•••π interactions are slightly stronger than corresponding Se•••π interactions.
Acta Crystallographica Section E Structure Reports Online, 2011
Dalton Transactions
A water-soluble drug vehicle for N/O-coordinated favipiravir anion that releases drug favipiravir... more A water-soluble drug vehicle for N/O-coordinated favipiravir anion that releases drug favipiravir in acidic media.
Journal of Molecular Structure, Mar 1, 2018
New Journal of Chemistry, 2022
It is shown that, due to cooperativity versus anticooperativity of bonds, the total interaction e... more It is shown that, due to cooperativity versus anticooperativity of bonds, the total interaction energy of a complex, having weaker metal–ligand bonds, can be comparable to or even larger than that of a similar complex having stronger bonds.
Journal of Molecular Structure, 2022
Abstract In absolute methanol, one equivalent of tripodal tetraamines bis(3-aminopropyl)(2-aminoe... more Abstract In absolute methanol, one equivalent of tripodal tetraamines bis(3-aminopropyl)(2-aminoethyl)amine, ppe or (3-aminopropyl)-bis(2-aminoethyl)amine, pee condenses with three equivalents of 2-pyridinecarboxaldehyde. Upon the addition of Ni(II) salt to the solutions of produced Schiff base ligands, two new Schiff-base complexes, [Ni(py3ppe)](ClO4)2, (1), and [Ni(py3pee)](ClO4)2, (2), were prepared. Both complexes 1 and 2 were characterized by X-ray crystal structure analysis, CHN elemental analysis and FT-IR spectroscopy. The data show that both complexes have a distorted trigonal antiprism geometry for Ni(II) ion, in which the tertiary nitrogen atom has been not coordinated to the central metal ion. A DFT theoretical study at bp86/def2-tzvp level of theory on a series of this type of Ni(II) complexes shows that, interestingly, the values of metal–ligand interaction energies are very similar and are about 510 ± 2 kcal mol−1.
Journal of Molecular Structure, 2021
Abstract A new series of manganese(II) complexes , [Mn(L333)](ClO4)2, 1, [Mn(L332)](ClO42, 2 and ... more Abstract A new series of manganese(II) complexes , [Mn(L333)](ClO4)2, 1, [Mn(L332)](ClO42, 2 and [Mn(L322)](ClO4)2, 3, having the Schiff base ligands L333 = {[N(CH2CH2CH2N=CH(C5H4N))3]}, L332 = {[N(CH2CH2CH2N=CH-(C5H4N))2(CH2CH2=NCH(C5H4N)]},) L322 = {[N(CH2CH2CH2N=CH(C5H4N)(CH2CH2=NCH(C5H4N))2]}, respectively, were synthesized. The above complexes are products of the template condensation of 2-pyridinecarboxaldehyde and tris(3-aminopropyl)amine, tpt, bis(3-aminopropyl)(2-aminoethyl)amine, ppe, and (3-aminopropyl)-bis(2-aminoethyl)amine, pee, respectively, in the presence of Mn(II) ions. All complexes were characterized by X-ray diffraction, elemental analysis and FT-IR spectroscopy. X-ray crystal structure analysis of the above complexes shows that in all complexes the Mn(II) ion exhibits a mono-capped distorted trigonal antiprism geometry.
Polyhedron, 2021
Abstract Complexes containing multiple bonds between transition metals and group 14 elements with... more Abstract Complexes containing multiple bonds between transition metals and group 14 elements with (NHC) ligand have received much interest in theoretical and experimental studies and also play a critical role in a wide range of significant chemical and biological transformations. The present work seeks to characterize, the structural and nature of C→E and M≡E bonds in [Cp(CO)2M≡E←NHC(R)]+ (E=Si, Ge,Sn, Pb; M=Cr, Mo, W; R=H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3) complexes in the gas phase at M06-2X level nominated among seven DFT methods examined. The nature of C→E and M≡E bonds in the complexes is analyzed with NBO, AIM, EDA as well as ETS-NOCV. EDA results showed that the contribution of electrostatic interaction (ΔEelstat) in ΔEint of C→E bond is about 43%-59% and is slightly greater than that of orbital interaction (ΔEorb), which ΔEorb with a percentage is in the range of ∼36.3%-48.5%. On the other hand, in M≡E bond, the contribution of orbital interactions (ΔEorb), 49.3%-63.2%, in the total attractive interactions is larger than that of electrostatic interaction (ΔEelstat) 4 9.3%-63.2%. Also the EDA-NOCV confirms the existence of one σ-orbital and two π-orbitals between E and M atoms in most of the complexes investigated here.
Applied Organometallic Chemistry, 2018
We demonstrate herein the synthesis of a new copper Schiff base complex immobilized on silica-coa... more We demonstrate herein the synthesis of a new copper Schiff base complex immobilized on silica-coated Fe 3 O 4 nanoparticles. The structure and composition of this magnetic nanocatalyst were analyzed using Fourier transform infrared (FT-IR), X-ray powder diffraction (XRD), vibrating sample magnetometry (VSM), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) and inductively coupled plasma atomic emission spectroscopy (ICP-AES). This nanocomposite was found to be an efficient nanocatalyst for the synthesis of polysubstituted pyrrole derivatives and the products were isolated with high turnover number (TON) and high to excellent yields. Among the new synthesized polysubstituted pyrrole derivatives, we explored the first computational and experimental binding study of methyl 1-benzyl-4-(furan-2-yl)-2methyl-1H-pyrrole-3-carboxylate (SP-10) with calf thymus deoxyribonucleic acid (ct-DNA), suggesting their application as potential anticancer activity. In addition, the binding modes of SP-10 with DNA and human serum albumin (HSA) were verified by molecular docking technique.
International Journal of Biological Macromolecules, 2018
Preparation of a highly stable drug carrier by efficient immobilization of human serum albumin (H... more Preparation of a highly stable drug carrier by efficient immobilization of human serum albumin (HSA) on drug-loaded magnetic iron oxide nanoparticles. Biomac (2018),
Journal of Molecular Structure, 2018
Comment on "A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF ... more Comment on "A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF 4 as an efficient catalyst via an anomeric based oxidation: A joint experimental and theoretical study" [
Journal of Biomolecular Structure and Dynamics, 2018
In vitro cytotoxicity and DNA/HSA interaction study of triamterene using molecular modelling and ... more In vitro cytotoxicity and DNA/HSA interaction study of triamterene using molecular modelling and multi-spectroscopic methods