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Molecular mechanics calculations on macrocyclic compounds: conformational studies of cyclododecane and related crown compounds

✍ Scribed by Paul C. Yates; Christine M. Richardson

Book ID
113258963
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
427 KB
Volume
363
Category
Article
ISSN
0166-1280

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## Abstract Molecular mechanics (MM4) calculations on the heats of formation of aldehydes and ketones were carried out for a total of 59 compounds (10 aldehydes and 49 ketones). Optimization of the heat of formation parameters was obtained by a least squares fit to the experimentally known heats of