Quantum/classical mechanical comparison of cation-π interactions between tetramethylammonium and benzene

Journal of Physical Chemistry A

Volumn 105, Issue 8, 2001, Pages 1326-1333

  Felder, Clifford ^a   Jiang, Hua Liang ^b   Zhu, Wei Liang ^c   Chen, Kai Xian ^a   Silman, Israel ^a   Bottijt, Simone A ^d   Sussman, Joel L ^e  

^a Department of Structural Biology ^*  (Singapore)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c Center for Drug Discovery and Design and Design   (Singapore)

^d SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^e SINGAPORE POLYTECHNIC   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY; MOLECULAR FORCE FIELDS; MOLECULAR MECHANICS METHOD; PARTIAL ATOMIC CHARGE PARAMETERS; TETRAMETHYLAMMONIUM;

ORGANIC COMPOUNDS;

EID: 0035281284     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002933n     Document Type: Article

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51. 12 g Uses original force parameter set. Note that the ' net charge is not exactly 1.0.