Non-Covalent Interactions Involving Alkaline-Earth Atoms and Lewis Bases B: An ab Initio Investigation of Beryllium and Magnesium Bonds, B···MR2 (M = Be or Mg, and R = H, F or CH3)

Non-Covalent Interactions Involving Alkaline-Earth Atoms and Lewis Bases B: An ab Initio Investigation of Beryllium and Magnesium Bonds, B···MR2 (M = Be or Mg, and R = H, F or CH3)

Geometries, equilibrium dissociation energies (De), intermolecular stretching, and quadratic force constants (kσ) determined by ab initio calculations conducted at the CCSD(T)/aug-cc-pVTZ level of theory, with De obtained by using the complete basis set (CBS) extrapolation [CCSD(T)/CBS ene...

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Bibliographic Details
Main Authors: Ibon Alkorta, Anthony C. Legon
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:Inorganics
Subjects:
magnesium bonds
beryllium bonds
ab initio calculations
binding strength
electrophilicity and nucleophilicity
Online Access:http://www.mdpi.com/2304-6740/7/3/35

Internet

http://www.mdpi.com/2304-6740/7/3/35

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