Formal transfers of hydride from carbon-hydrogen bonds. Attempted generation of molecular hydrogen by intramolecular reduction of protons bound by 2,3-dihydro-1,3-dimethyl-2-(2-pyridinyl)-1H-benzimidazole

1987 ◽  
Vol 52 (24) ◽  
pp. 5437-5442 ◽  
Author(s):  
Socorro M. Ramos ◽  
Micheline Tarazi ◽  
James D. Wuest
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Hydrogen ◽  
Carbon Hydrogen Bonds

scholarly journals Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions

Molecules ◽  
2020 ◽  
Vol 25 (14) ◽  
pp. 3294 ◽  
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Hydrogen ◽  
Spectroscopic Properties ◽  
Lewis Base ◽  
Basis Set ◽  
Orbital Method ◽  
Topological Parameters ◽  
Theoretical Approaches ◽  
Strength Of Interaction ◽  
Moller Plesset

The second-order Møller–Plesset perturbation theory calculations with the aug-cc-pVTZ basis set were performed for complexes of molecular hydrogen. These complexes are connected by various types of interactions, the hydrogen bonds and halogen bonds are most often represented in the sample of species analysed; most interactions can be classified as σ-hole and π-hole bonds. Different theoretical approaches were applied to describe these interactions: Quantum Theory of ‘Atoms in Molecules’, Natural Bond Orbital method, or the decomposition of the energy of interaction. The energetic, geometrical, and topological parameters are analysed and spectroscopic properties are discussed. The stretching frequency of the H-H bond of molecular hydrogen involved in intermolecular interactions is considered as a parameter expressing the strength of interaction.

Sign in / Sign up

Export Citation Format

Share Document