Facile Synthesis, Crystal Structure, Spectral Characterization, Quantum Chemical Calculations, and Hirshfeld Surface Analysis of 5‐Chloro‐3‐Methoxy‐4‐Hydroxybenzaldehyde

2021 ◽  
pp. 2100017
Author(s):  
P. Nagapandiselvi
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Quantum Chemical ◽  
Hirshfeld Surface ◽  
Spectral Characterization ◽  
Hirshfeld Surface Analysis ◽  
Facile Synthesis

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.

Crystal structure, quantum chemical and Hirshfeld surface analysis of substituted imidazo-thiadiazole-5-carbaldehyde

2018 ◽  
Vol 17-18 ◽  
pp. 431-441 ◽  
Author(s):  
A. Sowmya ◽  
G.N. Anil Kumar ◽  
Sujeet Kumar ◽  
Subhas S. Karki
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Quantum Chemical ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis
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