Quantum chemical calculations, molecular docking, Hirshfeld surface analysis, biological activity, and characterizations (IR and NMR) of cadmium complex of triple sulfa drugs constituent sulfamethazine

2020 ◽  
pp. 1-10
Author(s):  
Rahul P. Dubey ◽  
Bharat D. Patel ◽  
Sachin B. Pandya ◽  
Bhavesh N. Socha ◽  
Kaushik P. Chaudhary ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Quantum Chemical ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Cadmium Complex ◽  
Sulfa Drugs

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Stephan G. Koller ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Molecular Salt

The title molecular salt, C17H30NSi+·C2H5O4S−, belongs to the class of a-aminosilanes and was synthesized by the alkylation of 1-[(benzyldimethylsilyl)methyl]piperidine using diethyl sulfate. This achiral salt crystallizes in the chiral space group P21. One of the Si—C bonds in the cation is unusually long [1.9075 (12) Å], which correlates with the adjacent quaternary N+ atom and was verified by quantum chemical calculations. In the crystal, the components are linked by weak C—H...O hydrogen bonds: a Hirshfeld surface analysis was performed to further investigate these intermolecular interactions and their effects on the crystal packing.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

2018 ◽  
Vol 8 (2) ◽  
pp. 250-258
Author(s):  
B. N. Lakshminarayana ◽  
T. N. Mahadeva Prasad ◽  
N. R. Sreenatha ◽  
D. P. Ganesha ◽  
B. K. Manuprasad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis
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