Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)

Journal of Molecular Modeling

Volumn 16, Issue 11, 2010, Pages 1789-1795

  Mitoraj, Mariusz P ^a   Kurczab, Rafał ^a,b   Boczar, Marek ^a   Michalak, Artur ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b INSTITUTE OF PHARMACOLOGY   (Poland)

Author keywords

ETS NOCV; Extended transition state; Natural orbitals for chemical valence; Oxalic acid dimer and trimer; Resonance assisted hydrogen bonds

Indexed keywords

DIMER; MONOMER; OXALIC ACID; OXYGEN;

ATOM; CONFERENCE PAPER; DECOMPOSITION; DENSITY; ELECTRON TRANSPORT; ENERGY; ENERGY TRANSFER; EXTENDED TRANSITION STATE ENERGY DECOMPOSITION ANALYSIS AND NATURAL ORBITALS FOR CHEMICAL VALENCE; HYDROGEN BOND; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

DIMERIZATION; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXALIC ACID; THERMODYNAMICS;

EID: 77957865309     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0740-6     Document Type: Conference Paper

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