Indian Journal of Pure and Applied Physics

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Computational, Spectral & Single Crystal Studies of 4-chloro-N,Ndiphenylbenzamide


Affiliations
1 Department of Chemistry, Lucknow University, Lucknow 226 007, India
2 Department of Chemistry, Shri Ram swaroop Memorial University, Lucknow Dewa Road, Barabanki 225 003, India
3 Indian Institute of Technology, Kalyanpur, Kanpur, Uttar Pradesh 208 016, India

The present work comprises of spectroscopic, crystal and in silico studies of 4-chloro-N,Ndiphenylbenzamide. Synthesis of the compound was done followed by respective characterization by different spectral approaches. The in silico studies of title compound was further performed to ascertain various structural and geometrical parameters. All the studies were carried out at thetheory level B3LYP functional and 6-31G (d, p) as basis set. The geometry and other structural aspects of 4-chloro-N,Ndiphenylbenzamide were confirmed by X-ray diffraction.
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  • Computational, Spectral & Single Crystal Studies of 4-chloro-N,Ndiphenylbenzamide

Abstract Views: 149  | 

Authors

Shraddha Shukla
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Abha Bishnoi
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Poornima Devi
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Shaheen Fatma
Department of Chemistry, Shri Ram swaroop Memorial University, Lucknow Dewa Road, Barabanki 225 003, India
Ramesh Singh
Indian Institute of Technology, Kalyanpur, Kanpur, Uttar Pradesh 208 016, India

Abstract


The present work comprises of spectroscopic, crystal and in silico studies of 4-chloro-N,Ndiphenylbenzamide. Synthesis of the compound was done followed by respective characterization by different spectral approaches. The in silico studies of title compound was further performed to ascertain various structural and geometrical parameters. All the studies were carried out at thetheory level B3LYP functional and 6-31G (d, p) as basis set. The geometry and other structural aspects of 4-chloro-N,Ndiphenylbenzamide were confirmed by X-ray diffraction.