Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane

Thumbnail Image
Supplemental Files
Date
1971-09-01
Authors
England, Walter
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Research Projects
Organizational Units
Organizational Unit
Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

History
The Department of Chemistry was founded in 1880.

Dates of Existence
1880-present

Related Units

Journal Issue
Is Version Of
Versions
Series
Department
Abstract

Energy-localized orbitals are used to define localized distributions of positive charge and an energy partitioning of ab initio molecular orbital wave functions in the localized representation is derived. This partitioning is specialized to the INDO approximation using results from Ruedenberg's theory of chemical bonding. An interpretation is given for the internal rotation barrier in ethane with particular emphasis on the effects of geometry optimization. It is found that the origin of the barrier can be ascribed to one-electron interference energy differences among vicinal hydrogens, and that these are related to hyperconjugate effects.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 93 (1971): 4649, doi:10.1021/ja00748a002. Copyright 1971 American Chemical Society.

Description
Keywords
Citation
DOI
Subject Categories
Copyright
Fri Jan 01 00:00:00 UTC 1971
Collections