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• W4312927944 abstract "Intramolecular vibrational dynamics of CCOH torsions and OH stretching vibrations in 1-naphthol were followed by Fourier transform infrared (FTIR) spectroscopy and quantum-theoretical computations. The possibility of unintentional trans → cis transformation induced by broad- and narrowband incident IR radiation during the standard IR experiment was considered in detail. Spontaneous transitions from cis to trans rotamer by both classical rotation over the potential barrier as well as by quantum tunneling were analyzed by combining experimental data and theoretical calculations. Torsional correlation times for the cis → trans transitions were calculated by purely classical and quantum mechanical approaches. Both adiabatic and diabatic torsional potentials were considered in this context. At the same time, Anharmonic vibrational frequencies of the OH stretching chromophore were calculated within a one-dimensional approximation for both cis and trans conformers of 1 -naphthol. This was done by carrying out a series of pointwise energy calculations at series of intramolecular geometries corresponding to excitation of the OH stretching local mode, subsequently fitting the data to a fifth-order polynomial function, transforming the bond stretching coordinates to Simons-Parr-Finlan coordinates and finally numerically solving the vibrational Schrödinger equation by variational technique. Excellent agreement between theoretical calculations (carried out at MP2/6-311++G(3df,3pd) and B3LYP/6-311++G(3df,3pd) levels) and experimental data were obtained for the differences in OH stretching frequencies in trans and cis conformers (Δv(trans→cis)ex.= +13cm1, Δv(trans→cis) B3LYP. = +12.6 cm1). Frequency blue shift-induced upon trans → cis conformational change occurs as a consequence of intramolecular vibrational confinement. The OH stretching chromophore is a very sensitive probe for both intra- and intermolecular dynamics of the title system. It is therefore a rather significant indicator of the molecular environment in condensed phase systems." @default.
• W4312927944 created "2023-01-05" @default.
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• W4312927944 date "2022-01-01" @default.
• W4312927944 modified "2023-09-25" @default.
• W4312927944 title "Quantum dynamics of intramolecular CCOH torsional motions in 1-Naphthol followed through the OH stretching chromophore" @default.
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• W4312927944 doi "https://doi.org/10.1016/j.ifacol.2022.12.044" @default.
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