کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1405329 1501730 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
چکیده انگلیسی


• The compound 2,4-xylyl isothiocyanate was characterized by FT-IR and FT-Raman spectroscopy.
• Vibrational assignments performed on the basis of the experimental data and total energy distribution.
• NCS group containing non-bonded electrons act as a auxochrome.
• NBO analysis done to explore charge transfer or conjugative interaction.

This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C9H9NS) compound via experimental and computational methods. To accomplish this, density functional theory (DFT), with the B3LYP functional was used to determine ground state conformation, vibrational wavenumbers and also isotropic chemical shifts of the title molecule. Experimentally, vibrational features of the compound were evaluated by FT-IR and FT-Raman spectroscopic analysis in the solid phase. On the basis of these studies, the conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate were interpreted. The fundamental vibrational wavenumbers as well as their intensities were computed, and a good correlation between experimental and scaled calculated wavenumbers was observed. The polarizability, first hyperpolarizability and dipole moment values of 2,4-xylyl isothiocyanate were calculated at the same level of theory and basis set. The results show that 2,4-xylyl isothiocyanate molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1087, 5 May 2015, Pages 113–120
نویسندگان
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