Document Type
Article
Journal/Book Title
ChemPhysChem
Publication Date
6-21-2019
Publisher
Wiley-VCH Verlag GmbH & Co. KGaA
Volume
20
Issue
15
First Page
1
Last Page
7
Abstract
Quantum chemical calculations are applied to complexes of 6‐OX‐fulvene (X=H, Cl, Br, I) with ZH3/H2Y (Z=N, P, As, Sb; Y=O, S, Se, Te) to study the competition between the hydrogen bond and the halogen bond. The H‐bond weakens as the base atom grows in size and the associated negative electrostatic potential on the Lewis base atom diminishes. The pattern for the halogen bonds is more complicated. In most cases, the halogen bond is stronger for the heavier halogen atom, and pnicogen electron donors are more strongly bound than chalcogen. Halogen bonds to chalcogen atoms strengthen in the order O
Recommended Citation
Hou, M., Li, Q., Scheiner, S. I. (2019). Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors. ChemPhysChem, 20(15), 1978-1984. https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900340
Comments
This is the peer reviewed version of the following article: Hou, M., Li, Q., Scheiner, S. I. (2019). Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors. ChemPhysChem, 20(15), 1978-1984. https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900340, which has been published in final form at https://doi.org/10.1002/cphc.201900340. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.