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Molecular mechanics calculations (MM3) on alkyl iodides
Author(s) -
Zhou Xuefeng,
Allinger Norman L.
Publication year - 1994
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610070806
Subject(s) - chemistry , alkyl , molecular mechanics , force field (fiction) , ab initio , computational chemistry , ab initio quantum chemistry methods , cover (algebra) , standard enthalpy of formation , field (mathematics) , organic chemistry , molecule , molecular dynamics , quantum mechanics , mechanical engineering , physics , mathematics , pure mathematics , engineering
The MM3 force field has been extended to cover alkyl iodides. Structures, vibrational spectra and heats of formation have been well fitted to available experimental data. The experimental and ab initio conformational relationships are also satisfactorily reproduced.