Structural, vibrational (FT-IR and FT-Raman) and UV-Vis spectral analysis of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea by DFT method

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• 作者：C. Meganathan^a ; ^b ; S. Sebastian^c ; I. Sivanesan^d ; Keun Woo Lee^a ; Byoung Ryong Jeong^d ; Halil Oturak^e ; S. Sudha^f ; N. Sundaraganesan^f ; ^{sundaraganesan_n2003@yahoo.co.in}
• 关键词：Vibrational spectra ; NLO ; NBO ; Electronic properties ; TD-DFT ; 1-Phenyl-3-(1 ; 2 ; 3-thiadiazol-5-yl)urea (TDZ)
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：September, 2012
• 卷：95
• 期：Complete
• 页码：331-340
• 文件大小：656 K

摘要

The Fourier Transform Infrared (FT-IR) and FT-Raman spectra of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea (TDZ) have been recorded and analyzed. The molecular structure and vibrational spectra (harmonic and anharmonic) of TDZ were calculated by the Density Functional Theory (DFT) method using the B3LYP function with 6-31G(d,p) as the basis set. A detailed interpretation of the Infrared and Raman spectra of TDZ was reported based on Potential Energy Distribution (PED). The first order hyperpolarizability (尾₀) of this novel molecular system and related properties (尾, 伪₀ and 螖伪) were calculated using HF/6-31G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions and charge delocalization have been analyzed using Natural Bond Orbital analysis. The results show that charge in electron density in the 蟽^{鈭?/sup> and 蟺鈭?/sup> antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. UV-Vis spectrum of the title molecule was recorded and the electronic properties such as HOMO and LUMO energies were determined by Time-Dependent Density Functional Theory approach.}