Ab initio and DFT studies on structure and stability of nitroso and nitro substituted furan molecules

Journal of Molecular Structure: THEOCHEM

Volumn 639, Issue 1-3, 2003, Pages 213-221

  Anandan, K ^a   Kolandaivel, P ^d   Kumaresan, R ^b   Gowenlock, B G ^c  

^a NGM COLLEGE   (India)

^b GOVERNMENT ARTS COLLEGE   (India)

^c UNIVERSITY OF EXETER   (United Kingdom)

^d BHARATHIAR UNIVERSITY   (India)

Author keywords

Ab initio; Conformational stability; Density functional theory; Dimer; Fukui function; Maximum hardness principle; Solvation energy

Indexed keywords

5 NITROFURAN; 5 NITROSOFURAN; NITROFURAN DERIVATIVE; NITROSO DERIVATIVE; SOLVENT; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONFORMATION; ENERGY; HARDNESS; MOLECULAR STABILITY; SOLVATION; VIBRATION;

EID: 0345602128     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.102     Document Type: Article

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