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Application of conformational analysis techniques to the prediction of heats of formation and gas‐phase thermodynamic functions
Author(s) -
Boyd R. H.,
Breitling S. M.,
Mansfield M.
Publication year - 1973
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690190519
Subject(s) - molecule , chemistry , gas phase , thermodynamics , standard enthalpy of formation , chemical bond , phase (matter) , computational chemistry , chemical physics , organic chemistry , physics
Conformational energy calculations based on describing the deformation of chemical bonds by energy functions allow the prediction of molecular geometries, heats of formation, vibrational frequencies, and gas‐phase thermodynamic functions of compounds which contain bonds or groups of bonds whose properties are transferable from molecule to molecule.