Department of Physics, Faculty of Arts and Sciences, Amasya University, 05100 Amasya, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:145-53. doi: 10.1016/j.saa.2013.06.010. Epub 2013 Jun 20.
The molecular geometry and vibrational frequencies of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-311G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The energetic and atomic charge behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole (μ), linear polarizability (α) and first-order hyperpolarizability (β) were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-31+G(d) basis set. According to our calculations, the title compound exhibits nonzero (β) value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), frontier molecular orbitals, and thermodynamic properties were performed at B3LYP/6-311G(d,p) level of theory.
采用 HF 和密度泛函方法（B3LYP），在 6-311G(d,p)基组上计算了基态下双[2-羟基-кO-N-(2-吡啶基)-1-萘二亚氨-кN]锌（II）的分子几何形状和振动频率。给出了优化分子结构的结果，并与实验 X 射线衍射进行了比较。通过应用 Onsager 和极化连续模型，研究了标题化合物在溶剂介质中的能量和原子电荷行为。为了研究标题化合物的二阶非线性光学性质，使用密度泛函 B3LYP 和 CAM-B3LYP 方法，在 6-31+G(d)基组上计算了电偶极矩（μ）、线性极化率（α）和一阶超极化率（β）。根据我们的计算，标题化合物表现出非零（β）值，显示出二阶 NLO 行为。此外，在 B3LYP/6-311G(d,p)理论水平上对标题化合物进行了 DFT 计算，包括分子静电势（MEP）、前沿分子轨道和热力学性质。
