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Volumn 282, Issue 2, 2002, Pages 181-195

Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4,6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformations

(1) Buemi, Giuseppe a

a UNIVERSITY OF CATANIA (Italy)

Author keywords

2 Nitrophenol; 2 Nitroresorcinol; 4,6 Dinitroresorcinol; Intramolecular hydrogen bond; Rotation barriers

Indexed keywords

2 NITROPHENOL; 2 NITRORESORCINOL; 4,6 DINITRORESORCINOL; HYDROGEN; NITROBENZENE; PHENOL; RESORCINOL DERIVATIVE; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CONFORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; GAS; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; PROTON TRANSPORT; THEORY;

EID: 0036724695 PISSN: 03010104 EISSN: None Source Type: Journal
DOI: 10.1016/S0301-0104(02)00677-8 Document Type: Article

Times cited : (27)

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