The electrical nature of CH bonds and its relationship to infrared intensities

✍ Scribed by Kenneth B. Wiberg; John J. Wendoloski

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 419 KB
• Volume: 2
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540020110

✦ Synopsis

Abstract

The charge distributions along the CH bonds of methane, ethylene, and acetylene have been obtained by numerical integration of 6‐31G** wavefunctions. Several criteria for assigning electron populations to carbon and hydrogen lead to negative charge on H for methane and ethylene and a positive charge on H for acetylene. These results are contrasted with the charges derived from the μ obtained from infrared intensity measurements. The difference between the results from infrared intensities and from the electron density calculations has been shown to result from incomplete orbital following in the molecular deformation and the creation of a “bent‐bond” moment. Its magnitude has been estimated.