A computational study on the ring stretching modes of halogen-substituted pyridine involved in H-bonding

International Journal of Quantum Chemistry

Volumn 112, Issue 2, 2012, Pages 498-508

  Cao, Li Juan ^a   Li, An Yong ^a   Xu, Li ^a   Zhang, Ying ^a  

^a SOUTHWEST UNIVERSITY   (China)

Author keywords

electrostatic interaction; frequency blue shift; hydrogen bond; intermolecular and intramolecular hyperconjugations; substituted pyridine

Indexed keywords

BASIS SETS; BLUE SHIFT; BREATHING MODES; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL METHODS; H-BONDING; H-BONDS; INTERMOLECULAR AND INTRAMOLECULAR HYPERCONJUGATIONS; NATURAL BOND ORBITAL ANALYSIS; NORMAL MODES; STRETCHING MODES; STRETCHING VIBRATIONS; STRONG COUPLING;

CHARGE TRANSFER; CHLORINE; COULOMB INTERACTIONS; ELECTROSTATIC SEPARATORS; ELECTROSTATICS; HYDROGEN BONDS; STRETCHING;

PYRIDINE;

EID: 83455186000     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23012     Document Type: Article

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