Division of Applied Life Science (BK21 Program), Plant Molecular Biology and Biotechnology Research Center, Department of Chemistry and Research Institute of Natural Science, Gyeongsang National University, 900 Gazwa-dong, Jinju 660-701, Republic of Korea.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Sep;95:331-40. doi: 10.1016/j.saa.2012.03.084. Epub 2012 Apr 6.
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 (β(0)) of this novel molecular system and related properties (β, α(0) and Δα) 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 σ(∗) and π(∗) 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.
记录并分析了 1-苯基-3-(1,2,3-噻二唑-5-基)脲（TDZ）的傅里叶变换红外（FT-IR）和 FT-Raman 光谱。采用密度泛函理论（DFT）方法，使用 B3LYP 函数和 6-31G(d,p)基组，计算了 TDZ 的分子结构和振动光谱（谐波和非谐波）。基于势能分布（PED），对 TDZ 的红外和拉曼光谱进行了详细解释。使用 HF/6-31G(d,p)方法在有限场方法上计算了这个新型分子系统的一阶超极化率（β(0)）和相关性质（β、α(0)和Δα）。利用自然键轨道分析研究了超共轭相互作用和电荷离域引起的分子稳定性。结果表明，在 σ(∗)和 π(∗)反键轨道中的电子密度电荷和二阶离域能 E(2)证实了分子内发生了分子内电荷转移（ICT）。记录了标题分子的紫外-可见光谱，并通过含时密度泛函理论方法确定了其 HOMO 和 LUMO 能量等电子性质。
