The important role of lone-pairs in force field (MM4) calculations on hydrogen bonding in alcohols

Journal of Physical Chemistry A

Volumn 112, Issue 46, 2008, Pages 11903-11913

  Lii, Jenn Huei ^a   Allinger, Norman L ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONAL ENERGIES; ELECTRON PAIRS; ELECTROSTATIC MODELS; FORCE FIELDS; FUTURE WORKS; HYDROGEN ACCEPTORS; HYDROGEN BONDINGS; HYDROGEN FLUORIDE DIMERS; INTERACTION ENERGIES; VAN DER WAALS;

ALDEHYDES; AMIDES; ETHYLENE; ETHYLENE GLYCOL; GLYCOLS; HYDROGEN; HYDROGEN BONDS; KETONES; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

NONMETALS;

ALCOHOL; ALCOHOL DERIVATIVE; HYDROFLUORIC ACID; METHANOL; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; ELECTRON; HYDROGEN BOND;

ALCOHOLS; DIMERIZATION; ELECTRONS; ETHANOL; HYDROFLUORIC ACID; HYDROGEN BONDING; METHANOL; MODELS, MOLECULAR; WATER;

EID: 57149126235     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804581h     Document Type: Article

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