Inequivalence of substitution pairs in hydroxynaphthaldehyde: A theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reaction

Journal of Computational Chemistry

Volumn 32, Issue 1, 2011, Pages 1-14

  Mahanta, Subrata ^a   Paul, Bijan Kumar ^a   Balia Singh, Rupashree ^a   Guchhait, Nikhil ^a  

^a UNIVERSITY OF CALCUTTA   (India)

Author keywords

aromaticity; ESIPT; inequivalence of substitution pair positions in hydroxynaphthaldehydes; intramolecular hydrogen bond

Indexed keywords

AROMATICITIES; ATOMS IN MOLECULES; BOND CRITICAL POINTS; CARBONYL OXYGEN ATOMS; ELECTRON DENSITIES; ESIPT; EXCITED-STATE INTRAMOLECULAR PROTON TRANSFER; H-BONDING INTERACTION; HYDROGEN BOND STRENGTH; INEQUIVALENCE OF SUBSTITUTION PAIR POSITIONS IN HYDROXYNAPHTHALDEHYDES; INTRAMOLECULAR HYDROGEN BOND; LAPLACIANS; LONE PAIR; NAPHTHALENE MOIETIES; NAPHTHALENE RING; NBO ANALYSIS; PROTON TRANSFER REACTIONS;

AROMATIZATION; BOND STRENGTH (MATERIALS); EXCITED STATES; HYDROGEN; NAPHTHALENE; OXYGEN; PROTON TRANSFER; QUANTUM CHEMISTRY;

HYDROGEN BONDS;

2 HYDROXY 1 NAPHTHALDEHYDE; 2-HYDROXY-1-NAPHTHALDEHYDE; NAPHTHALENE DERIVATIVE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; THEORETICAL MODEL; THERMODYNAMICS;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, THEORETICAL; MOLECULAR STRUCTURE; NAPHTHALENES; PROTONS; THERMODYNAMICS;

EID: 78649694246     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21592     Document Type: Article

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