Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface

Hahn Kim; Van Dung Doan; Woo Jong Cho; Rosendo Valero; Zahra Aliakbar Tehrani; Jenica Marie L. Madridejos; Kwang S. Kim

doi:10.1038/srep16307

journal article Open Access Nov 06, 2015

Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface

Hahn Kim Van Dung Doan Woo Jong Cho Rosendo Valero Zahra Aliakbar Tehrani Jenica Marie L. Madridejos Kwang S. Kim

Scientific Reports Vol. 5 No. 1 · Springer Science and Business Media LLC

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Abstract

AbstractThe strong electronegativity of O dictates that the ground state of singlet CO has positively charged C and negatively charged O, in agreement with ab initio charge analysis, but in disagreement with the dipole direction. Though this unusual phenomenon has been fairly studied, the study of electrostatic potential (EP) for noncovalent interactions of CO is essential for better understanding. Here we illustrate that both C and O atom-ends show negative EP (where the C end gives more negative EP), favoring positively charged species, whereas the cylindrical surface of the CO bond shows positive EP, favoring negatively charged ones. This is demonstrated from the interactions of CO with Na+, Cl–, H2O, CO and benzene. It can be explained by the quadrupole driven electrostatic nature of CO (like N2) with very weak dipole moment. The EP is properly described by the tripole model taking into account the electrostatic multipole moments, which has a large negative charge at a certain distance protruded from C, a large positive charge on C and a small negative charge on O. We also discuss the EP of the first excited triplet CO.

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Published: Nov 06, 2015
Vol/Issue: 5(1)
License: View

Authors

Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computational (IQTCUB), Universitat de Barcelona, c/Martí i Franqués 1, 08028 Barcelona, Spain

Z

Zahra Aliakbar Tehrani

J

Jenica Marie L. Madridejos

K

Kwang S. Kim

Cite This Article

Hahn Kim, Van Dung Doan, Woo Jong Cho, et al. (2015). Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface. Scientific Reports, 5(1). https://doi.org/10.1038/srep16307

Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface

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