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Charge transfer and chemical potential in 1,3-dipolar cycloadditions.
- Source :
-
Theoretical Chemistry Accounts: Theory, Computation, & Modeling . Jul2016, Vol. 135 Issue 7, p1-8. 8p. - Publication Year :
- 2016
-
Abstract
- We revisit the role of the electronic chemical potential as the indicator for the tendency of chemical species to attract or donate electrons. Studying a set of 1,3-dipolar cycloadditions shows that the classical Mulliken expression is insufficient in some cases to accurately predict the direction of electron transfer. Agreement with experimental results can be achieved by including the effects of interactions between the reacting partners in the working equation used to calculate the chemical potential. We present a simple revision of the Mulliken expression, inspired by previous work from Gázquez, Cedillo, and Vela, that incorporates the interactions between the reagents in an approximate manner. The revised formula adequately describes the experimental data. We also explore how different methods for computing the ionization potential and electron affinity affect our results. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 1432881X
- Volume :
- 135
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 149894623
- Full Text :
- https://doi.org/10.1007/s00214-016-1924-7