Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

James S.M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Daniel E. Trujillo-González, Andreas W. Götz, Jochen Autschbach, Fray L. Castillo-Alvarado, Koichi Yamashita

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Abstract

© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim The topology of the molecular electron density of benzene dithiol gold cluster complex Au 4 −S−C 6 H 4 −S′−Au′ 4 changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating that there is a favorable interaction between these atoms at the relativistic level. This is consistent with the observation that gold becomes a better electron acceptor when relativistic corrections are applied. In addition to relativistic effects, here, we establish the sensitivity of molecular topology to basis sets and convergence thresholds for geometry optimization.
Original languageAmerican English
Pages (from-to)2538-2544
Number of pages2283
JournalChemistry - A European Journal
DOIs
StatePublished - 18 Feb 2019

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Anderson, J. S. M., Rodríguez, J. I., Ayers, P. W., Trujillo-González, D. E., Götz, A. W., Autschbach, J., Castillo-Alvarado, F. L., & Yamashita, K. (2019). Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. Chemistry - A European Journal, 2538-2544. https://doi.org/10.1002/chem.201804464