✦ LIBER ✦

Calculations of heats of formation for nitro compounds by semi-empirical mo methods and molecular mechanics

✍ Scribed by Akutsu, Yoshiaki; Tahara, Shin-Ya; Tamura, Masamitsu; Yoshida, Tadao

Book ID: 126192668
Publisher: Taylor and Francis Group
Year: 1991
Tongue: English
Weight: 258 KB
Volume: 9
Category: Article
ISSN: 0737-0652
DOI: 10.1080/07370659108019862

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular mechanics calculations on carb

Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation

✍ Charles H. Langley; Jenn-Huei Lii; Norman L. Allinger 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 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

Heats of hydrogenation and formation of

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

✍ Norman L. Allinger; Helena Dodziuk; Donald W. Rogers; Subashandra N. Naik 📂 Article 📅 1982 🏛 Elsevier Science 🌐 French ⚖ 563 KB

Heats of formation of organic molecules.

Heats of formation of organic molecules. 2. The basis for calculations using either ab initio or molecular mechanics methods. Alcohols and ethers

✍ Allinger, Norman L.; Schmitz, Lawrence R.; Motoc, Ioan; Bender, Charles; Labanow 📂 Article 📅 1992 🏛 American Chemical Society 🌐 English ⚖ 491 KB

Effect of substituents on the formation

Effect of substituents on the formation of isomeric isoxazolo heterocycles: rationalization by semi-empirical PM3 molecular orbital calculations

✍ Walter M. F. Fabian; Klaus Schweiger; Robert Weis 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 150 KB

The different behavior of 4-amino-vs 4-hydroxypyridinones 7 and 8, respectively, towards hydroxylamine is rationalized with the aid of semi-empirical PM3 molecular orbital calculations including solvent effects. Four different mechanisms leading to either isoxazolo[4,3-c]pyridinones 9 or isoxazolo [

Relative stabilities of cholestadienes c

Relative stabilities of cholestadienes calculated by molecular mechanics and semi-empirical methods: application to the acid-catalyzed rearrangement reactions of cholesta-3,5-diene

✍ Patrick Y Schüpfer; Fazil O Gülaçar 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 157 KB

Calculation of atomic adsorption of carb

Calculation of atomic adsorption of carbon on Ni(100) by semi-empirical SCF method accounting for the correlation of molecular pairs

✍ Zakharov, I. I. ;Zhidomirov, G. M. 📂 Article 📅 1986 🏛 Springer 🌐 English ⚖ 181 KB