Theoretical investigation of doubly resonant IR-UV sum-frequency vibrational spectroscopy of binaphthol chiral solution

The Journal of Physical Chemistry. B
Ren-Hui ZhengFan-chen Liu

Abstract

The doubly resonant IR-UV sum-frequency vibrational spectroscopy (SFVS) of 1,1'-bi-2-naphthol (BN) solution and its dispersion spectra are analyzed and computed using the ZINDO//AM1 calculation and the direct approach of Raman scattering tensor calculation, which is based on calculations of Franck-Condon factors and on differentiation of the electronic transition moments with respect to the vibrational normal modes. The calculated results indicate that, for the most intense vibrational bands observed in the SFVS experiment, the calculated frequencies, symmetry, order, intensities, and pattern of the enhanced vibrational modes agree with experiment qualitatively, and due to the Franck-Condon progression, there are the doublet peaks in the corresponding resonant sum-frequency dispersion spectra. The polarization resonance Raman spectra of BN for the vibrational modes appearing in SFVS are also computed and associated with the experiment SFVS of BN. This direct evaluation approach of Raman tensors may provide a way of assigning the doubly resonant IR-UV SFVS.

References

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Citations

Jan 25, 2012·International Journal of Molecular Sciences·Li FuElsa C Y Yan
Jul 7, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Vincent Liégeois
Sep 23, 2014·Chemistry : a European Journal·Ibon AlkortaNicolas Vanthuyne
Dec 17, 2008·The Journal of Physical Chemistry. a·Ren-hui ZhengQiang Shi
May 16, 2007·The Journal of Physical Chemistry. a·Zun-yun LiFan-chen Liu
Apr 8, 2020·The Journal of Physical Chemistry. a·Megan K PettiMartin T Zanni
Mar 1, 2011·The Journal of Physical Chemistry. a·Ren-hui ZhengQiang Shi
Feb 9, 2007·The Journal of Physical Chemistry. B·Ren-Hui Zheng, Wen-Mei Wei

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