Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree-Fock calculations

Journal of Molecular Structure: THEOCHEM

Volumn 663, Issue 1-3, 2003, Pages 127-134

  Kurt, M ^a   Yurdakul, M ^b   Yurdakul, S ^a  

^a GAZI UNIVERSITY   (Turkey)

^b MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

4 Tert butylpyridine; Density functional theory; Hartree Fock; Vibrational spectra

Indexed keywords

4 TERT BUTYLPYRIDINE; PYRIDINE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CONTACT ANGLE; DENSITY FUNCTIONAL THEORY; GEOMETRY; STRUCTURE ANALYSIS; THEORETICAL STUDY; VIBRATION;

EID: 0344874121     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.136     Document Type: Article

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