Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study

Journal of Computer-Aided Molecular Design

Volumn 13, Issue 6, 1999, Pages 589-596

  Yekeler, Hulya ^a   Guven, Alâattin ^b   Ozkan, Refik ^a  

^a CUMHURIYET UNIVERSITY   (Turkey)

^b ANADOLU UNIVERSITY   (Turkey)

Author keywords

2 Pyrrolidinone; Association; Hydrogen bonding; Molecular orbital; Solvent effect

Indexed keywords

ASSOCIATION REACTIONS; CALCULATIONS; DIMERS; FREE ENERGY; HYDROGEN BONDS; MOLECULES; PERTURBATION TECHNIQUES; SOLVENTS;

2-PYRROLIDINONE; AB INITIO CALCULATIONS; AB INITIO STUDY; BASIS SETS; HARTREE-FOCK LEVELS; MOLLER-PLESSET PERTURBATION THEORIES; PYRROLIDINONE; SECOND ORDERS; SELF-ASSOCIATIONS; SOLVENT EFFECTS;

MOLECULAR ORBITALS;

2 PYRROLIDINONE; HYDROGEN; WATER;

ARTICLE; CHEMICAL BINDING; COMPUTER AIDED DESIGN; CYCLIZATION; DIMERIZATION; ELECTRON; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL;

EID: 0032722609     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008037504968     Document Type: Article

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