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- W2328608927 endingPage "104" @default.
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- W2328608927 abstract "Abstract 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." @default.
- W2328608927 created "2016-06-24" @default.
- W2328608927 creator A5055879091 @default.
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- W2328608927 date "2016-06-01" @default.
- W2328608927 modified "2023-09-24" @default.
- W2328608927 title "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" @default.
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- W2328608927 doi "https://doi.org/10.1016/j.chemphys.2016.03.003" @default.
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