Sert Yusuf, Singer L M, Findlater M, Doğan Hatice, Çırak Ç
Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey.
Department of Chemistry & Biochemistry, Texas Tech University, Memorial Circle & Boston, Lubbock, TX 79409, USA.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:46-53. doi: 10.1016/j.saa.2014.02.114. Epub 2014 Mar 10.
In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm(-1)) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted.
在本研究中，对新合成的叔丁基N-(噻吩-2-基)氨基甲酸酯的实验和理论振动频率进行了研究。记录了该分子在固相中的实验傅里叶变换红外光谱（4000 - 400 cm⁻¹）。首次使用密度泛函理论（DFT/B3LYP：Becke三参数、Lee-Yang-Parr）和DFT/M06-2X（高度参数化的经验交换相关函数）量子化学方法，结合高斯09W软件的6-311++G(d,p)基组，计算了理论振动频率和优化的几何参数（键长和键角）。通过使用VEDA 4软件的势能分布（PED）分析对振动频率进行了归属。计算得到的优化几何参数和振动频率与相应的实验数据以及相关文献结果吻合良好。此外，还计算并描绘了最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）的能量以及其他相关分子能量值。
