Theoretical Study of Global and Local Charge Transfer Descriptors Applied to the Interaction of Cobalt Phthalocyanine with 2-Mercaptoethanol and Cobalt Phthalocyanine with Pyridine in the Gas Phase

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-12, Vol.106 (49), p.11938-11944
• Main Authors: Cárdenas-Jirón, Gloria I, Venegas-Yazigi, Diego A
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp0215973

In this article, we present a theoretical study of global and local charge transfer (CT) descriptors applied to a redox reaction and to a formation reaction, i.e., the interaction between cobalt phthalocyanine and 2-mercaptoethanol and the interaction between cobalt phthalocyanine and pyridine, respectively. Global and local properties profiles were built up along a reaction coordinate defined between the atoms directly involved in each reaction. Two regions along the reaction coordinate were found for the redox reaction rationalized in terms of different kind of interactions, i.e., the net CT and no-interaction regions. However, the formation reaction only shows one region along the reaction coordinate, i.e., the formation region. We also found that local properties such as spin density and atomic net charge are good charge transfer descriptors because they show clearly the difference between a net CT and a partial CT along the reaction coordinate.