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- W2955200325 abstract "Abstract Spectroscopic and structural properties of hydroxyl group based structural isomers such as catechol, resorcinol and hydroquinone have been investigated by FT-IR, FT-Raman, NMR and UV-Vis analytical techniques with the help of quantum chemical calculations. The electronic structure of benzenediol isomers have been optimized with complete relaxations on the potential energy surfaces and structure of these isomers were predicted with different point group symmetries. The intra- and inter-molecular interactions have been studied by natural bond orbital (NBO) and Hirshfeld surface analysis. In addition, the frontier molecular orbital (FMO), nonlinear optical (NLO), potential energy surface (PES) scan, dimer formation, direction of the dipole moment and influences of hydrogen bonding have been analyzed to gain better insight into the benzenediol isomers." @default.
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- W2955200325 date "2019-11-01" @default.
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- W2955200325 title "Spectroscopic and quantum chemical investigations on structural isomers of dihydroxybenzene" @default.
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- W2955200325 doi "https://doi.org/10.1016/j.molstruc.2019.06.075" @default.
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