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Semiempirical calculation of stretching force constants for carbon-carbon bonds

✍ Scribed by N. F. Kovalenko; V. P. Morozov


Book ID
112363024
Publisher
Springer
Year
1975
Tongue
English
Weight
288 KB
Volume
9
Category
Article
ISSN
0040-5760

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📜 SIMILAR VOLUMES


Stretching Frequency and Force Constant
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bulky groups. In the erythro series, on the other hand, chelation requires an increase in the proportion of (E,) or (Ec), and 5 2 3 progressively decreases to a limiting value which agrees closely with the calculated figure. Although both of these rotamers have four adjacent bulky groups, chelation

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Using 25 accurately known bond-stretching force constants and bond lengths for 23 molecules, a relation of the form: F' = 37.3 r 5 35 has been obtained for carbon-nitrogen bonds. The root-mean-square deviation between the force constant values reported in the literature and those calculated from the

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The complete force constant matrices of a set of 50 aliphatic and aromatic hydrocarbons are calculated at the density functional theory Ž . B3LYPr6᎐31 q G d, p and semiempirical PM3 levels of theory. After transformation from Cartesian to nonredundant internal coordinates, the errors in the semiempi