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• W1980321624 endingPage "400" @default.
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• W1980321624 abstract "The time-dependent density functional theory (TDDFT) method has been carried out to investigate the hydrogen-bonding dynamics of methyl acetate ( CH 3 CO 2 CH 3 ) in hydrogen-donating water solvent. The ground-state geometry optimizations, electronic transition energies and corresponding oscillation strengths of the low-lying electronically-excited states for the isolated CH 3 CO 2 CH 3 and H 2 O monomers, the hydrogen-bonded CH 3 CO 2 CH 3 -(H 2 O) 1, 2 complexes have been calculated using DFT and TDDFT methods respectively. One intermolecular hydrogen bond C=O⋯H–O is formed between CH 3 CO 2 CH 3 and one water molecule in CH 3 CO 2 CH 3 -H 2 O dimer. Meanwhile, in CH 3 CO 2 CH 3 -(H 2 O) 2 trimer, two intermolecular hydrogen bonds C=O⋯H–O are formed between CH 3 CO 2 CH 3 and two water molecules. By theoretically monitoring the excitation energy changes among the CH 3 CO 2 CH 3 monomer, the CH 3 CO 2 CH 3 -H 2 O dimer, and the CH 3 CO 2 CH 3 -(H 2 O) 2 trimer, we have demonstrated interestingly that in some electronically-excited states, the intermolecular hydrogen bonds are strengthened inducing electronic spectral redshifts, while in others weakened with electronic spectral blueshifts. The phenomenon that hydrogen bonds are strengthened in some electronic states while weakened in others can arouse further probe into CH 3 CO 2 CH 3 -(H 2 O) 1, 2 complexes." @default.
• W1980321624 created "2016-06-24" @default.
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• W1980321624 date "2011-06-01" @default.
• W1980321624 modified "2023-09-27" @default.
• W1980321624 title "TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY ON THE ELECTRONIC EXCITED-STATE HYDROGEN BONDING DYNAMICS OF METHYL ACETATE IN AQUEOUS SOLUTION" @default.
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• W1980321624 doi "https://doi.org/10.1142/s0219633611006529" @default.
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