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...
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MDPI AG
2022-06-01
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| Series: | Molecules |
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| author | Alexander G. Medvedev Andrei V. Churakov Mger A. Navasardyan Petr V. Prikhodchenko Ovadia Lev Mikhail V. Vener |
| author_facet | Alexander G. Medvedev Andrei V. Churakov Mger A. Navasardyan Petr V. Prikhodchenko Ovadia Lev Mikhail V. Vener |
| author_sort | Alexander G. Medvedev |
| collection | DOAJ |
| description | 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-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. |
| first_indexed | 2024-03-09T12:44:56Z |
| format | Article |
| id | doaj.art-747ea7dffe3b44afa2ce3c4fd24bc314 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T12:44:56Z |
| publishDate | 2022-06-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-747ea7dffe3b44afa2ce3c4fd24bc3142023-11-30T22:13:53ZengMDPI AGMolecules1420-30492022-06-012713408210.3390/molecules27134082Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline PeroxosolvatesAlexander G. Medvedev0Andrei V. Churakov1Mger A. Navasardyan2Petr V. Prikhodchenko3Ovadia Lev4Mikhail V. Vener5Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 31, 119991 Moscow, RussiaKurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 31, 119991 Moscow, RussiaKurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 31, 119991 Moscow, RussiaKurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 31, 119991 Moscow, RussiaThe Casali Center of Applied Chemistry, The Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, IsraelKurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 31, 119991 Moscow, RussiaEnergy/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-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.https://www.mdpi.com/1420-3049/27/13/4082peroxosolvatesmacrocyclic etheramino acidperiodic DFT computationsbifurcated H-bondsmulticomponent crystals |
| spellingShingle | Alexander G. Medvedev Andrei V. Churakov Mger A. Navasardyan Petr V. Prikhodchenko Ovadia Lev Mikhail V. Vener Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates Molecules peroxosolvates macrocyclic ether amino acid periodic DFT computations bifurcated H-bonds multicomponent crystals |
| title | Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates |
| title_full | Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates |
| title_fullStr | Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates |
| title_full_unstemmed | Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates |
| title_short | Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates |
| title_sort | fast quantum approach for evaluating the energy of non covalent interactions in molecular crystals the case study of intermolecular h bonds in crystalline peroxosolvates |
| topic | peroxosolvates macrocyclic ether amino acid periodic DFT computations bifurcated H-bonds multicomponent crystals |
| url | https://www.mdpi.com/1420-3049/27/13/4082 |
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