zahra asadi - Academia.edu (original) (raw)
Papers by zahra asadi
College & Research Libraries, 2018
In this study, we report an interesting combined experimental and theoretical studies on the mole... more In this study, we report an interesting combined experimental and theoretical studies on the molecular structure of 2-(2,2-bis(3-methoxyphenylthio)ethyl)naphthalene (5). The compound 5 was unexpectedly synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectrum, and elemental analyses. The optimized geometry and mulliken charge density on atoms of 5 were calculated by RM062X and PBE1PBE methods using a 6-31+G(d) basis set. The experimental obtained IR spectra of 5 was compared to the theoretical results at the RM062X/PBE1PBE/6-31+G(d) level which explained in terms of potential energy distribution (PED) analysis. The scaled theoretical vibrational wavenumber displayed very good agreement with experimental data. The calculated proton and carbon chemical shifts show almost a nice correlation with experimental data using RM062X/6-31+G(d) level. Theoretical investigations of frontier molecular orbitals, mapped molecular electrostatic potential (MEP), thermodynamic properties ...
Journal of Molecular Structure, 2017
Abstract N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and char... more Abstract N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analyses. The geometry optimization is performed using the B3LYP and M06 density functionals with 6-311 + G(d) and 6-311++G(d,p) basis sets. The complete assignments are performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Almost a nice correlation is found between the calculated 13C chemical shifts and experimental data. The frontier molecular orbitals and molecular electrostatic potential of fentanyl are also obtained.
![Research paper thumbnail of Erratum to “A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy” [J. Mol. Struct. 1128 (2017) 552–562]](https://attachments.academia-assets.com/112300839/thumbnails/1.jpg)
](Journal of Molecular Structure, 2018
In the original publication of this article, the blow statement was erroneously missed which shou... more In the original publication of this article, the blow statement was erroneously missed which should be added in the paper. 2.2. Synthesis We used the method described by Malhotra and co-workers to synthesize fentanyl [1]. "To a stirred suspension of 4-piperidone monohydrochloride (15.36 g, 0.1 mol) in dichloroethane (450 ml), triethylamine (27.87 ml, 0.2 mol) and phenylacetaldehyde (11.17 ml, 0.1 mol) were added and stirred for half an hour at room temperature under N2. Thereafter, sodium triacetoxyborohydride (30 g, 0.14 mol) was added to the reaction mixture with continuous stirring. The reaction mixture was further stirred for 24 h. Aniline (9.12 ml, 0.1 mol), acetic acid (11.53 ml, 0.2 mol) and sodium triacetoxyborohydride (30 g, 0.14 mol) were then added and again the reaction mixture was stirred for 24 h. Propionyl chloride (26.16 ml, 0.3 mol) was then added dropwise and the mixture was stirred for 2 h. The reaction mixture was then diluted with dichloromethane and washed with 4% aqueous sodium hydroxide solution followed by water. The organic phase was then shaken with 2 N HCl. The organic layer was separated and the aqueous layer was extracted with DCM. Combined organic phase was dried over sodium sulfate and concentrated to give crude HCl salt of fentanyl. Crude product was recrystallized with acetone to give white powder of fentanyl hydrochloride. The salt was treated with 20% NaOH to give fentanyl which was recrystallized from petroleum ether (bp 60e80 C)." [1] Characterization data are given below.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2015
In this research work, diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate, 7, was... more In this research work, diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate, 7, was synthesized and characterized by FT-IR, 1H NMR, 13C NMR spectroscopy, elemental analyses and mass spectra. The reliabilities of various ab initio methods including HF and B3LYP were evaluated. The bond lengths, bond angles, dihedral angles, charge density on atoms at 7 were calculated. The ab initio calculations indicated that the B3LYP method with a 6-311++G(d,p) basis set can give accurate results. The 13C NMR and 1H NMR chemical shifts of 7 calculated and compared with the related experimental data. The HOMO, LUMO, molecular electrostatic potential (MEP) of 7 were investigated. The thermodynamic parameters and physico-chemical properties were calculated.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
Some tetradentate salen type Schiff bases and their uranyl complexes were synthesized and charact... more Some tetradentate salen type Schiff bases and their uranyl complexes were synthesized and characterized by UV-Vis, NMR, IR, TG, C.H.N. and X-ray crystallographic studies. From these investigations it is confirmed that a solvent molecule occupied the fifth position of the equatorial plane of the distorted pentagonal bipyramidal structure. Also, the kinetics of complex decomposition by using thermo gravimetric methods (TG) was studied. The thermal decomposition reactions are first order for the studied complexes. To examine the properties of uranyl complexes according to the substitutional groups, we have carried out the electrochemical studies. The electrochemical reactions of uranyl Schiff base complexes in acetonitrile were reversible.
College & Research Libraries, 2018
In this study, we report an interesting combined experimental and theoretical studies on the mole... more In this study, we report an interesting combined experimental and theoretical studies on the molecular structure of 2-(2,2-bis(3-methoxyphenylthio)ethyl)naphthalene (5). The compound 5 was unexpectedly synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectrum, and elemental analyses. The optimized geometry and mulliken charge density on atoms of 5 were calculated by RM062X and PBE1PBE methods using a 6-31+G(d) basis set. The experimental obtained IR spectra of 5 was compared to the theoretical results at the RM062X/PBE1PBE/6-31+G(d) level which explained in terms of potential energy distribution (PED) analysis. The scaled theoretical vibrational wavenumber displayed very good agreement with experimental data. The calculated proton and carbon chemical shifts show almost a nice correlation with experimental data using RM062X/6-31+G(d) level. Theoretical investigations of frontier molecular orbitals, mapped molecular electrostatic potential (MEP), thermodynamic properties ...
Journal of Molecular Structure, 2017
Abstract N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and char... more Abstract N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analyses. The geometry optimization is performed using the B3LYP and M06 density functionals with 6-311 + G(d) and 6-311++G(d,p) basis sets. The complete assignments are performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Almost a nice correlation is found between the calculated 13C chemical shifts and experimental data. The frontier molecular orbitals and molecular electrostatic potential of fentanyl are also obtained.
Journal of Molecular Structure, 2018
In the original publication of this article, the blow statement was erroneously missed which shou... more In the original publication of this article, the blow statement was erroneously missed which should be added in the paper. 2.2. Synthesis We used the method described by Malhotra and co-workers to synthesize fentanyl [1]. "To a stirred suspension of 4-piperidone monohydrochloride (15.36 g, 0.1 mol) in dichloroethane (450 ml), triethylamine (27.87 ml, 0.2 mol) and phenylacetaldehyde (11.17 ml, 0.1 mol) were added and stirred for half an hour at room temperature under N2. Thereafter, sodium triacetoxyborohydride (30 g, 0.14 mol) was added to the reaction mixture with continuous stirring. The reaction mixture was further stirred for 24 h. Aniline (9.12 ml, 0.1 mol), acetic acid (11.53 ml, 0.2 mol) and sodium triacetoxyborohydride (30 g, 0.14 mol) were then added and again the reaction mixture was stirred for 24 h. Propionyl chloride (26.16 ml, 0.3 mol) was then added dropwise and the mixture was stirred for 2 h. The reaction mixture was then diluted with dichloromethane and washed with 4% aqueous sodium hydroxide solution followed by water. The organic phase was then shaken with 2 N HCl. The organic layer was separated and the aqueous layer was extracted with DCM. Combined organic phase was dried over sodium sulfate and concentrated to give crude HCl salt of fentanyl. Crude product was recrystallized with acetone to give white powder of fentanyl hydrochloride. The salt was treated with 20% NaOH to give fentanyl which was recrystallized from petroleum ether (bp 60e80 C)." [1] Characterization data are given below.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2015
In this research work, diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate, 7, was... more In this research work, diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate, 7, was synthesized and characterized by FT-IR, 1H NMR, 13C NMR spectroscopy, elemental analyses and mass spectra. The reliabilities of various ab initio methods including HF and B3LYP were evaluated. The bond lengths, bond angles, dihedral angles, charge density on atoms at 7 were calculated. The ab initio calculations indicated that the B3LYP method with a 6-311++G(d,p) basis set can give accurate results. The 13C NMR and 1H NMR chemical shifts of 7 calculated and compared with the related experimental data. The HOMO, LUMO, molecular electrostatic potential (MEP) of 7 were investigated. The thermodynamic parameters and physico-chemical properties were calculated.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
Some tetradentate salen type Schiff bases and their uranyl complexes were synthesized and charact... more Some tetradentate salen type Schiff bases and their uranyl complexes were synthesized and characterized by UV-Vis, NMR, IR, TG, C.H.N. and X-ray crystallographic studies. From these investigations it is confirmed that a solvent molecule occupied the fifth position of the equatorial plane of the distorted pentagonal bipyramidal structure. Also, the kinetics of complex decomposition by using thermo gravimetric methods (TG) was studied. The thermal decomposition reactions are first order for the studied complexes. To examine the properties of uranyl complexes according to the substitutional groups, we have carried out the electrochemical studies. The electrochemical reactions of uranyl Schiff base complexes in acetonitrile were reversible.