An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations

An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations

Geometries, equilibrium dissociation energies (De), and intermolecular stretching, quadratic force constants (kσ) are presented for the complexes B⋯CO2, B⋯N2O, and B⋯CS2, where B is one of the following Lewis bases: CO, HCCH, H2S, HCN, H2O, PH3, and NH3. The geometries and force constants...

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Bibliographic Details
Main Authors: Ibon Alkorta, Anthony C. Legon
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:Molecules
Subjects:
intermolecular force constants
dissociation energies
CCSD(T)/aug-cc-pVTZ calculations
non-covalent bonds
Online Access:http://www.mdpi.com/1420-3049/23/9/2250

Internet

http://www.mdpi.com/1420-3049/23/9/2250

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