Article
Comparison Between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors
ChemPhysChem
Document Type
Article
Publication Date
6-21-2019
Publisher
Wiley-VCH Verlag GmbH & Co. KGaA
Disciplines
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
Citation Information
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
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.