Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Kurupelit, Samsun, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jan 15;101:218-27. doi: 10.1016/j.saa.2012.09.091. Epub 2012 Oct 6.
The triazole compound 1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone, (C23H26N4OS), was characterized by X-ray single crystal diffraction technique, IR NMR spectroscopy and quantum chemical computational methods as both experimental and theoretically. The compound crystallizes in the monoclinic space group P2(1)/c with Z=4. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) basis set in ground state and compared with the experimental data. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Data of the title compound display significant structure correlation and provide the basis for future design of efficient materials having the derivatives of 1,2,4-triazole. From the optimized geometry of the molecule, vibrational frequencies, gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values, molecular electrostatic potential (MEP) distribution, non-linear optical properties and frontier molecular orbitals (FMOs) of the title compound were performed at B3LYP/6-311G(d,p). On the basis of theoretical vibrational analyses, the thermodynamic properties (standard heat capacities, standard entropies, and standard enthalpy changes) of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m0, Sm0, ΔHm0 and temperatures. The predicted non-linear optical properties of the title compound are much greater than those of urea. Data of the title compound display significant structure-correlation and provide the basis for future design of efficient materials having the derivatives of 1,2,4-triazole.
标题化合物 1-(3-甲基-3-均三甲苯基)-环丁基-2-(5-吡啶-4-基-2H-[1,2,4]三唑-3-基硫代)-乙酮，（C23H26N4OS），通过 X 射线单晶衍射技术、红外 NMR 光谱和量子化学计算方法进行了表征，实验和理论上均有涉及。该化合物结晶于单斜空间群 P2(1)/c，Z=4。分子几何形状也使用密度泛函理论（DFT/B3LYP）方法在基态下进行了优化，使用了 6-311G(d,p)基组，并与实验数据进行了比较。计算得到的振动频率用于确定与每个实验带相关的分子运动类型。计算结果用于模拟标题化合物的光谱，与观察到的光谱吻合良好。标题化合物的数据显示出显著的结构相关性，为未来设计具有 1,2,4-三唑衍生物的高效材料提供了基础。从分子的优化几何形状、振动频率、无规取向原子轨道（GIAO）1H 和 13C NMR 化学位移值、分子静电势（MEP）分布、非线性光学性质和前沿分子轨道（FMOs）等方面对标题化合物进行了研究。在 B3LYP/6-311G(d,p)水平上进行了研究。基于理论振动分析，计算了标题化合物在不同温度下的热力学性质（标准热容、标准熵和标准焓变），揭示了 Cp,m0、Sm0、ΔHm0 和温度之间的相关性。预测标题化合物的非线性光学性质远大于尿素。标题化合物的数据显示出显著的结构相关性，为未来设计具有 1,2,4-三唑衍生物的高效材料提供了基础。
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