Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates

Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates

Energy/enthalpy of intermolecular hydrogen bonds (H-bonds) in crystals have been calculated in many papers. Most of the theoretical works used non-periodic models. Their applicability for describing intermolecular H-bonds in solids is not obvious since the crystal environment can strongly change H-b...

Full description

Bibliographic Details
Main Authors: Alexander G. Medvedev, Andrei V. Churakov, Mger A. Navasardyan, Petr V. Prikhodchenko, Ovadia Lev, Mikhail V. Vener
Format: Article
Language:English
Published: MDPI AG 2022-06-01
Series:Molecules
Subjects:
peroxosolvates
macrocyclic ether
amino acid
periodic DFT computations
bifurcated H-bonds
multicomponent crystals
Online Access:https://www.mdpi.com/1420-3049/27/13/4082

Internet

https://www.mdpi.com/1420-3049/27/13/4082

Similar Items