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

Alexander G. Medvedev, Andrei V. Churakov, Mger A. Navasardyan, Petr V. Prikhodchenko, Ovadia Lev, Mikhail V. Vener

Research output: Contribution to journalArticlepeer-review

Abstract

Energy/enthalpy of intermolecular hydrogen bonds (H-bonds) in crystals have been calcu-lated 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-bond geometry and energy in comparison with non-periodic models. Periodic DFT computations provide a reasonable description of a number of relevant properties of molecular crystals. However, these methods are quite cumbersome and time-consuming compared to non-periodic calculations. Here, we present a fast quantum approach for estimating the energy/enthalpy of intermolecular H-bonds in crystals. It has been tested on a family of crystalline peroxosolvates in which the H···O bond set fills evenly (i.e., without significant gaps) the range of H···O distances from ~1.5 to ~2.1 Å typical for strong, moderate, and weak H-bonds. Four of these two-component crystals (peroxosolvates of macrocyclic ethers and creatine) were obtained and structurally characterized for the first time. A critical comparison of the approaches for estimating the energy of intermolecular H-bonds in organic crystals is carried out, and various sources of errors are clarified.

Original languageAmerican English
Article number4082
JournalMolecules
Volume27
Issue number13
DOIs
StatePublished - 1 Jul 2022

Keywords

  • B3LYP vs. PBE-D3
  • amino acid
  • bifurcated H-bonds
  • macrocyclic ether
  • multicomponent crystals
  • periodic DFT computations
  • peroxosolvates

All Science Journal Classification (ASJC) codes

  • Drug Discovery
  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Physical and Theoretical Chemistry
  • Pharmaceutical Science
  • Organic Chemistry

Fingerprint

Dive into the research topics of 'Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates'. Together they form a unique fingerprint.

Cite this