کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1250318 | 970808 | 2010 | 9 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Intramolecular charge transfer and hydrogen bonding interactions of nonlinear optical material N-benzoyl glycine: Vibrational spectral study Intramolecular charge transfer and hydrogen bonding interactions of nonlinear optical material N-benzoyl glycine: Vibrational spectral study](/preview/png/1250318.png)
Near infrared Fourier-transform Raman (NIR FT-Raman) and Fourier-transform infrared (FT-IR) spectroscopy supported by density functional theoretical (DFT) computations have been employed to derive equilibrium geometry, vibrational wavenumbers and the first hyperpolarizability of the nonlinear optical (NLO) material N-benzoyl glycine. The influence of twisted intramolecular charge transfer (TICT) caused by the strong ionic ground state hydrogen bonding between charged species giving NBG crystal a non-centrosymmetric structure has been discussed. The intense low wavenumber H-bond Raman vibrations due to electron–phonon coupling and non-bonded interactions in making the molecule NLO active was analyzed based on the vibrational spectral features.
Journal: Vibrational Spectroscopy - Volume 54, Issue 1, 18 September 2010, Pages 72–80