Firat University, Faculty of Science, Department of Chemistry, 23119 Elazığ, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:136-45. doi: 10.1016/j.saa.2012.01.027. Epub 2012 Feb 8.
The title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione (C(10)H(10)N(4)S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P2(1)/c, a=8.006(5)Å, b=15.363(5)Å, c=8.936(5)Å, β=104.441(5)° and V=1064.4(10)Å(3), F(000)=456, D(x)=1.362 g/cm(3). In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) (1)H and (13)C chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) and (DFT/B3LYP) calculations with respect to selected degree of torsional freedom, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and several thermodynamic properties were performed by the HF and DFT methods.
标题分子，4-烯丙基-5-吡啶-4-基-2,4-二氢-3H-1,2,4-三唑-3-硫酮（C(10)H(10)N(4)S），通过红外-核磁共振光谱和单晶 X 射线衍射进行了合成和表征。该化合物在单斜空间群 P2(1)/c 中结晶，a=8.006(5)Å，b=15.363(5)Å，c=8.936(5)Å，β=104.441(5)°，V=1064.4(10)Å(3)，F(000)=456，D(x)=1.362 g/cm(3)。除了 X 射线实验得到的分子几何形状外，还使用 Hartree-Fock（HF）和密度泛函方法（DFT/B3LYP），并结合 6-31G(d)基组，计算了标题化合物在基态下的分子几何形状、振动频率、原子轨道（GIAO）（1）H 和（13）C 化学位移值。为了确定构象灵活性，通过 HF/6-31G(d)和（DFT/B3LYP）计算，针对选定的扭转自由度，标题化合物的分子能量曲线得到了优化，扭转自由度从-180°到+180°，步长为 10°。此外，通过 HF 和 DFT 方法进行了分子静电势（MEP）、前沿分子轨道（FMO）和几个热力学性质的计算。
