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Heats of hydrogenation and formation of some 5-membered ring compounds by molecular mechanics calculations and direct measurements

โœ Scribed by Norman L. Allinger; Helena Dodziuk; Donald W. Rogers; Subashandra N. Naik

Publisher
Elsevier Science
Year
1982
Tongue
French
Weight
563 KB
Volume
38
Category
Article
ISSN
0040-4020

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๐Ÿ“œ SIMILAR VOLUMES

Molecular mechanics calculations on carb
Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation
โœ Charles H. Langley; Jenn-Huei Lii; Norman L. Allinger ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 107 KB

## 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