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A molecular mechanics (MM2) study of Furan, Thiophene, and related compounds
Author(s) -
Tai Julia C.,
Lii JennHuei,
Allinger Norman L.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100506
Subject(s) - furan , molecular mechanics , computational chemistry , thiophene , molecule , chemistry , materials science , organic chemistry , molecular dynamics
The molecular mechanics calculations reported earlier for nitrogen heterocycles have now been extended to include the title compounds, and related molecules. It is in general possible to calculate these structures with an accuracy that compares favorably with experiment.
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