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Research paper thumbnail of Synthesis, Characterization, DFT Studies and Anticancer Activities of Di(msubstitutedbenzyl)(dibromo)(1,10-phenanthroline)tin(IV) Complexes

Der Pharmacia Lettre, 2021

Organotin(IV) complexes are well known for their diverse structural features and biological appli... more Organotin(IV) complexes are well known for their diverse structural features and biological applications. The two tin compounds, Di(mbromobenzyl)(dibromo)tin(IV) (1) and di(m-chlorobenzyl)(dibromo)tin(IV) (2) when treated with 1, 10-phenanthroline yielded the complexes Di(m-bromobenzyl)(dibromo)(1,10-phenanthroline)tin(IV) (3) and Di(m-chlorobenzyl) (dibromo)(1,10-phenanthroline)tin(IV) (4). The molecular structure of these complexes are confirmed by spectroscopic (1 H, 13 C and 119 Sn NMR), XRD and DFT studies. The distorted octahedral geometries with axially disposed carbon atoms are confirmed and the new complexes show better anticancer activity when compared to that of cis-platin.

Research paper thumbnail of Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation

Theoretical Chemistry Accounts, 2013

Density functional theory (DFT) calculations were used to probe the reaction of the diruthenabora... more Density functional theory (DFT) calculations were used to probe the reaction of the diruthenaborane nido-[1,2-(Cp*RuH) 2 B 3 H 7 ] (Cp* = g 5-C 5 Me 5), (1) with MeC : CMe to form the major product nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] (2) along with minor product nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (3). The structural features of the other related diruthenacarboranes, nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (4) and closo-1,2-(Cp* RuH) 2-4,5-Me 2-4,5-C 2 B 3 H 3 (5), were also studied. Since metallaheteroboranes with p-block group-14 elements are rare, we extend our DFT studies to explore the reaction of 1 with heavier group-14 alkyne analogs, RE : ER (E = Si, Ge, and Sn; R = alkyl or aryl groups). The geometrical and electronic structures of the products nido-[1,2-(Cp*Ru) 2 (l-H) (l-BH 2)-4,5-Me 2-4,5-E 2 B 2 H 4 ] (E = Si (6), Ge (7), Sn (8)) are described and compared with the ruthenacarborane analog, nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] species, 2. The computed energetics and the geometries support the feasibility of the reaction and the stability of the products. NBO analysis was performed to delve further into the nature of the bonding in this kind of clusters.

Research paper thumbnail of Synthesis, Characterization, DFT Studies and Anticancer Activities of Di (msubstitutedbenzyl)(dibromo)(1,10-phenanthroline)tin(IV) Complexes

Organotin(IV) complexes are well known for their diverse structural features and biological appli... more Organotin(IV) complexes are well known for their diverse structural features and biological applications. The two tin compounds, Di(mbromobenzyl)(dibromo)tin(IV) (1) and di(m-chlorobenzyl)(dibromo)tin(IV) (2) when treated with 1, 10-phenanthroline yielded the complexes Di(m-bromobenzyl)(dibromo)(1,10-phenanthroline)tin(IV) (3) and Di(m-chlorobenzyl) (dibromo)(1,10-phenanthroline)tin(IV) (4). The molecular structure of these complexes are confirmed by spectroscopic (1 H, 13 C and 119 Sn NMR), XRD and DFT studies. The distorted octahedral geometries with axially disposed carbon atoms are confirmed and the new complexes show better anticancer activity when compared to that of cis-platin.

Research paper thumbnail of Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation

Density functional theory (DFT) calculations were used to probe the reaction of the diruthenabora... more Density functional theory (DFT) calculations were used to probe the reaction of the diruthenaborane nido-[1,2-(Cp*RuH) 2 B 3 H 7 ] (Cp* = g 5-C 5 Me 5), (1) with MeC : CMe to form the major product nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] (2) along with minor product nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (3). The structural features of the other related diruthenacarboranes, nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (4) and closo-1,2-(Cp* RuH) 2-4,5-Me 2-4,5-C 2 B 3 H 3 (5), were also studied. Since metallaheteroboranes with p-block group-14 elements are rare, we extend our DFT studies to explore the reaction of 1 with heavier group-14 alkyne analogs, RE : ER (E = Si, Ge, and Sn; R = alkyl or aryl groups). The geometrical and electronic structures of the products nido-[1,2-(Cp*Ru) 2 (l-H) (l-BH 2)-4,5-Me 2-4,5-E 2 B 2 H 4 ] (E = Si (6), Ge (7), Sn (8)) are described and compared with the ruthenacarborane analog, nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] species, 2. The computed energetics and the geometries support the feasibility of the reaction and the stability of the products. NBO analysis was performed to delve further into the nature of the bonding in this kind of clusters.

Research paper thumbnail of Journal of Molecular Structure

Structurally diverse highly functionalized flouro-and nitro-substituted spirooxindole-pyrrolidine... more Structurally diverse highly functionalized flouro-and nitro-substituted spirooxindole-pyrrolidine heterocyclic hybrids have been achieved in good yields. The molecular structure of these diverse spiroheterocyclic hybrids was elucidated by spectroscopic analysis and further confirmed by single crystal X-ray crystallographic studies and density functional theory (DFT) calculations. Analysis of molecular packing for these hybrids was performed using Hirshfeld analysis. Geometric parameters calculated by DFT are in good agreement with the experimental data obtained from X-ray crystallography.

Research paper thumbnail of Synthesis, Characterization, DFT Studies and Anticancer Activities of Di(msubstitutedbenzyl)(dibromo)(1,10-phenanthroline)tin(IV) Complexes

Der Pharmacia Lettre, 2021

Organotin(IV) complexes are well known for their diverse structural features and biological appli... more Organotin(IV) complexes are well known for their diverse structural features and biological applications. The two tin compounds, Di(mbromobenzyl)(dibromo)tin(IV) (1) and di(m-chlorobenzyl)(dibromo)tin(IV) (2) when treated with 1, 10-phenanthroline yielded the complexes Di(m-bromobenzyl)(dibromo)(1,10-phenanthroline)tin(IV) (3) and Di(m-chlorobenzyl) (dibromo)(1,10-phenanthroline)tin(IV) (4). The molecular structure of these complexes are confirmed by spectroscopic (1 H, 13 C and 119 Sn NMR), XRD and DFT studies. The distorted octahedral geometries with axially disposed carbon atoms are confirmed and the new complexes show better anticancer activity when compared to that of cis-platin.

Research paper thumbnail of Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation

Theoretical Chemistry Accounts, 2013

Density functional theory (DFT) calculations were used to probe the reaction of the diruthenabora... more Density functional theory (DFT) calculations were used to probe the reaction of the diruthenaborane nido-[1,2-(Cp*RuH) 2 B 3 H 7 ] (Cp* = g 5-C 5 Me 5), (1) with MeC : CMe to form the major product nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] (2) along with minor product nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (3). The structural features of the other related diruthenacarboranes, nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (4) and closo-1,2-(Cp* RuH) 2-4,5-Me 2-4,5-C 2 B 3 H 3 (5), were also studied. Since metallaheteroboranes with p-block group-14 elements are rare, we extend our DFT studies to explore the reaction of 1 with heavier group-14 alkyne analogs, RE : ER (E = Si, Ge, and Sn; R = alkyl or aryl groups). The geometrical and electronic structures of the products nido-[1,2-(Cp*Ru) 2 (l-H) (l-BH 2)-4,5-Me 2-4,5-E 2 B 2 H 4 ] (E = Si (6), Ge (7), Sn (8)) are described and compared with the ruthenacarborane analog, nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] species, 2. The computed energetics and the geometries support the feasibility of the reaction and the stability of the products. NBO analysis was performed to delve further into the nature of the bonding in this kind of clusters.

Research paper thumbnail of Synthesis, Characterization, DFT Studies and Anticancer Activities of Di (msubstitutedbenzyl)(dibromo)(1,10-phenanthroline)tin(IV) Complexes

Organotin(IV) complexes are well known for their diverse structural features and biological appli... more Organotin(IV) complexes are well known for their diverse structural features and biological applications. The two tin compounds, Di(mbromobenzyl)(dibromo)tin(IV) (1) and di(m-chlorobenzyl)(dibromo)tin(IV) (2) when treated with 1, 10-phenanthroline yielded the complexes Di(m-bromobenzyl)(dibromo)(1,10-phenanthroline)tin(IV) (3) and Di(m-chlorobenzyl) (dibromo)(1,10-phenanthroline)tin(IV) (4). The molecular structure of these complexes are confirmed by spectroscopic (1 H, 13 C and 119 Sn NMR), XRD and DFT studies. The distorted octahedral geometries with axially disposed carbon atoms are confirmed and the new complexes show better anticancer activity when compared to that of cis-platin.

Research paper thumbnail of Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation

Density functional theory (DFT) calculations were used to probe the reaction of the diruthenabora... more Density functional theory (DFT) calculations were used to probe the reaction of the diruthenaborane nido-[1,2-(Cp*RuH) 2 B 3 H 7 ] (Cp* = g 5-C 5 Me 5), (1) with MeC : CMe to form the major product nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] (2) along with minor product nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (3). The structural features of the other related diruthenacarboranes, nido-(Cp*Ru) 2-4,5-Me 2-4,5-C 2 B 2 H 6 (4) and closo-1,2-(Cp* RuH) 2-4,5-Me 2-4,5-C 2 B 3 H 3 (5), were also studied. Since metallaheteroboranes with p-block group-14 elements are rare, we extend our DFT studies to explore the reaction of 1 with heavier group-14 alkyne analogs, RE : ER (E = Si, Ge, and Sn; R = alkyl or aryl groups). The geometrical and electronic structures of the products nido-[1,2-(Cp*Ru) 2 (l-H) (l-BH 2)-4,5-Me 2-4,5-E 2 B 2 H 4 ] (E = Si (6), Ge (7), Sn (8)) are described and compared with the ruthenacarborane analog, nido-[1,2-(Cp*Ru) 2 (l-H)(l-BH 2)-4,5-Me 2-4,5-C 2 B 2 H 4 ] species, 2. The computed energetics and the geometries support the feasibility of the reaction and the stability of the products. NBO analysis was performed to delve further into the nature of the bonding in this kind of clusters.

Research paper thumbnail of Journal of Molecular Structure

Structurally diverse highly functionalized flouro-and nitro-substituted spirooxindole-pyrrolidine... more Structurally diverse highly functionalized flouro-and nitro-substituted spirooxindole-pyrrolidine heterocyclic hybrids have been achieved in good yields. The molecular structure of these diverse spiroheterocyclic hybrids was elucidated by spectroscopic analysis and further confirmed by single crystal X-ray crystallographic studies and density functional theory (DFT) calculations. Analysis of molecular packing for these hybrids was performed using Hirshfeld analysis. Geometric parameters calculated by DFT are in good agreement with the experimental data obtained from X-ray crystallography.