Review of Experimental GAPT and Infrared Atomic Charges in Molecules

Author(s)

Wagner E. Richter ^[1] ; Leonardo J. Duarte ^[2] ; Arnaldo F. Silva ^[3] ; Roy E. Bruns ^[4]

Affiliation

^[1] Universidade Estadual de Campinas. Instituto de Química - Brasil

^[2] Universidade Estadual de Campinas. Instituto de Química - Brasil

^[3] Universidade Estadual de Campinas. Instituto de Química - Brasil

^[4] Universidade Estadual de Campinas. Instituto de Química - Brasil

• Document type: Journal article
• Source: Journal of the Brazilian Chemical Society; v. 27, n. 6, p. 979-991, 2016-06-00.

Abstract

This review contains experimental values of polar tensors and generalized atomic polar tensor (GAPT) charges determined since the publication of the polar tensor formulism for infrared intensity interpretation in 1961. GAPT charges, also called mean dipole moment derivatives, for 167 atoms of 67 molecules are discussed and compared with infrared charges also determined completely from experimental intensities. The importance of the charge transfer and polarization dynamic contributions to the GAPT charge are emphasized as they differentiate this charge from most theoretically calculated charges. The inclusion of these dynamic contributions is shown to be necessary to provide adequate numerical descriptions of core electron ionization energy processes. These contributions are expected to be important in studies of chemical reactivity. (AU)

• FAPESP's process: 14/21241-9 - The inclusion of polarization effects in the description of amino acids and peptides through the use of atomic multipoles obtained from electron densities
• Grantee: Arnaldo Fernandes da Silva Filho
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 09/09678-4 - A CCFDF/QTAIM model investigation of fundamental infrared intensity sum rules
• Grantee: Roy Edward Bruns
• Support Opportunities: Regular Research Grants