Evaluation of MINDO/3 calculated structures. III. Saturated acyclic compounds with chlorine, nitrogen, oxygen, or sulfur
✍ Scribed by Samuel P. McManus; Maurice R. Smith; Steven G. Shafer
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 369 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Fifty‐one structures have been calculated by the MINDO/3 method to evaluate the errors introduced by branching and by the presence of the heteroatom. The structures are evaluated by comparisons which reveal that the calculated Δ__H__~f~ values reflect a bias because of the presence of the heteroatom. With two carbons or more in a chain attached to a heteroatom group, a linear relationship exists which makes possible the calculation of reasonably accurate Δ__H__~f~ values for unbranched alcohols, primary or secondary amines, ethers, thioethers, thiols, and alkyl chlorides. Branching errors do not seem to be linearly related among the systems. Some errors in calculations of geometries are also discussed.