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Full-Text Articles in Physical Sciences and Mathematics
Comparison Between Hydrogen And Halogen Bonds In Complexes Of 6-Ox-Fulvene With Pnicogen And Chalcogen Electron Donors, Mingchang Hou, Qing-Zhong Li, Steve Scheiner
Comparison Between Hydrogen And Halogen Bonds In Complexes Of 6-Ox-Fulvene With Pnicogen And Chalcogen Electron Donors, Mingchang Hou, Qing-Zhong Li, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
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
On The Capability Of Metal-Halogen Groups To Participate In Halogen Bonds, Steve Scheiner
On The Capability Of Metal-Halogen Groups To Participate In Halogen Bonds, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
A number of halogen (X) atoms were covalently attached to a metal (M) and the ability of the X atom to act as electron acceptor in a halogen bond to nucleophile NCH was assessed. Both Cl and Br were considered as halogen atom, with NH3 and CO as other ligands attached to the metal. Metals tested were Ti, Mn, and Zn in various combinations of oxidation state, coordination, and overall charge. In the majority of cases, the strong electron-releasing power of the metal imbues the halogen atom with a high negative partial charge and minimizes the development of a σ-hole. …