Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol⋯H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule
| Autor: | Biplab Sarkar, Debojit Kumar Deb |
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| Rok vydání: | 2016 |
| Předmět: |
Quantitative Biology::Biomolecules
010304 chemical physics Hydrogen Chemistry Hydrogen bond Binding energy Intermolecular force Ab initio General Physics and Astronomy chemistry.chemical_element 010402 general chemistry 01 natural sciences 0104 chemical sciences Bond length Computational chemistry 0103 physical sciences Physics::Atomic and Molecular Clusters Physical chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Natural bond orbital |
| Zdroj: | Chemical Physics. 472:95-104 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2016.03.003 |
| Popis: | The conformations and nature of hydrogen bonding interactions for 3-X catechol ⋯ H2O (X = H, F, Cl, Br) has been investigated by ab initio MP2, CCSD(T), and density functional B3LYP, wB97XD and M06-2X methods. The changes in interaction energies due to deformation of the structures has been studied in detail. The intra- and intermolecular hydrogen bonding interactions due to the different direction of approach of water molecule have been discussed. A detailed natural bond orbital (NBO) analysis and the symmetry-adapted perturbation theory (SAPT) based energy decomposition analysis has been carried out to elucidate interaction strength and properties in these hydrogen bonded systems. The charge transfer percentage (CTP) has been derived which will be universally useful for correlating binding energy, deformation energy and the geometrical parameters such as angles, bond lengths, etc. for other systems as well. |
| Databáze: | OpenAIRE |
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