Charge competition in halogenated hydrocarbons

Authors

• Kevin C. Gross, Air Force Institute of Technology
• Christopher M. Hadad, The Ohio State University
• Paul G. Seybold, Wright State University

Document Type

Article

Publication Date

1-2012

Abstract

Excerpt: In this report, we examine how the placement and identities of the halogen substituents affect the natural population analysis, atoms in molecules, and Gasteiger partial atomic charge distributions in representative saturated (methanes and ethanes), unsaturated (ethylenes), and aromatic (benzenes) halogenated hydrocarbons, using density functional calculations. ©Wiley

Comments

Copyright © 2011 Wiley Periodicals, Inc.

The full article is available from Wiley via subscription or purchase, using the DOI link below.

DOI

10.1002/qua.23223

Source Publication

International Journal of Quantum Chemistry (ISSN ISSN 0020-7608 | eISSN 1097-461X)

Recommended Citation

Gross, K. C., Hadad, C. M., & Seybold, P. G. (2012). Charge competition in halogenated hydrocarbons. International Journal of Quantum Chemistry, 112(1), 219–229. https://doi.org/10.1002/qua.23223