Methyl formate and its mono and difluoro derivatives: Conformational manifolds, basicity, and interaction with HF theoretical investigation

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12586-12601

  Zeegers Huyskens, Therèse ^a   Kryachko, Eugene S ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b BOGOLYUBOV INSTITUTE FOR THEORETICAL PHYSICS   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING ORBITAL; BLUE SHIFT; C-H BOND; CARBON ATOMS; CARBONYL OXYGEN; COMPUTATIONAL LEVEL; FLUORINATED ESTERS; FLUORINE ATOMS; FLUORINE SUBSTITUTION; HARMONIC VIBRATIONAL FREQUENCIES; HYDROGEN BOND ENERGY; HYDROGEN-BONDED COMPLEXES; HYPERCONJUGATION; HYPERCONJUGATIVE INTERACTIONS; LINEAR DEPENDENCE; METHOXY; METHYL FORMATE; NATURAL BOND ORBITAL ANALYSIS; NONBONDED INTERACTION; OPTIMIZED GEOMETRIES; ORBITALS; OXYGEN ATOM; PROTON AFFINITY; ROTAMERS; SECOND ORDERS; THEORETICAL INVESTIGATIONS;

ALKALINITY; ATOMS; CONFORMATIONS; ESTERIFICATION; ESTERS; FLUORINE; HYDROGEN; HYDROGEN BONDS; MOLECULES; OXYGEN; PROTONATION; PROTONS;

COMPLEXATION;

FORMIC ACID DERIVATIVE; FORMIC ACID METHYL ESTER; HYDROFLUORIC ACID;

ARTICLE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; QUANTUM THEORY;

FORMIC ACID ESTERS; HYDROFLUORIC ACID; HYDROGEN BONDING; MOLECULAR CONFORMATION; QUANTUM THEORY;

EID: 80855164508     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202981m     Document Type: Article

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