Comparative vibrational spectroscopic studies, HOMO-LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory

Computational and Theoretical Chemistry

Volumn 1016, Issue , 2013, Pages 8-21

  Choudhary, Neetu ^a   Bee, Saba ^a   Gupta, Archana ^a   Tandon, Poonam ^b  

^a M J P ROHILKHAND UNIVERSITY   (India)

^b UNIVERSITY OF LUCKNOW   (India)

Author keywords

DFT calculations; Electronic properties; MEP; NBO; Vibrational spectra

Indexed keywords

EID: 84877905712     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.04.008     Document Type: Article

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