Ab initio and density functional methods studies on the conformations and thermodynamic properties of propyl nitrate

Journal of Molecular Structure: THEOCHEM

Volumn 498, Issue 1-3, 2000, Pages 181-190

  Gong, X D ^a   Xiao, H M ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Ab initio method; Conformational analysis; Density functional theory; Propyl nitrate; Thermochemical property

Indexed keywords

NITRIC ACID DERIVATIVE;

ARTICLE; CONFORMATION; CONFORMATIONAL TRANSITION; GEOMETRY; MATHEMATICAL COMPUTING; ROTATION; THEORY; THERMODYNAMICS; TORSION; VIBRATION;

EID: 0034723996     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00259-6     Document Type: Article

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