Ab initio investigations of structural and energetic properties of hindered aryl alkyl ketones

Journal of Molecular Structure: THEOCHEM

Volumn 624, Issue 1-3, 2003, Pages 69-79

  Kassaee, M Z ^a   Beigi, M ^a   Arshadi, S ^a  

^a TARBIAT MODARES UNIVERSITY   (Iran)

Author keywords

Ab initio calculations; Aryl alkyl ketone derivatives; HF and DFT methods; Internal rotation; Steric hindrance

Indexed keywords

2,4,6 TRIMETHYLBENZALDEHYDE; ALKYL ARYL KETONE; BENZALDEHYDE DERIVATIVE; CARBONYL DERIVATIVE; METHYL GROUP; PHENYL GROUP; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CONFORMATION; DIPOLE; ENERGY TRANSFER; ENTHALPY; GEOMETRY; STEREOSPECIFICITY; STRUCTURE ANALYSIS;

EID: 0037466296     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00657-7     Document Type: Article

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