✦ LIBER ✦

Heats of formation of organic molecules calculated from ab initio theory and a group equivalent scheme: Alkenes

✍ Scribed by Lawrence R. Schmitz; Yi Ren Chen

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 695 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540151213

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A bond and group equivalent scheme that allows the calculation of heats of formation of alkenes from ab initio 6‐31G* energies has been developed. For a group of 26 compounds, the root mean square (rms) error for the calculated heat of formation was 0.78 kcal/mol. Heats of formation have been predicted for an additional nine compounds for which the experimental values are either unknown or suspect. The heats of hydrogenation of barrelene and related compounds are discussed. © 1994 by John Wiley & Sons, Inc.

📜 SIMILAR VOLUMES

Heats of formation of organic molecules

Heats of formation of organic molecules by Ab Initio calculations: Carboxylic acids and esters

✍ Norman L. Allinger; Lawrence R. Schmitz; Ioan Motoc; Charles Bender; Jan K. Laba 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 344 KB

A bond and group equivalent scheme that allows the calculation of heats of formation for carboxylic acids and esters from ab initio 6-31G\* energies has been developed. For a group of 16 compounds, the rms error for the calculated heats of formation was 0.64 kcalimol. Heats of formation have been pr