Sakarya Üniversitesi, Fen Edebiyat Fakültesi Fizik Bölümü, 54140 Adapazarı, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:916-24. doi: 10.1016/j.saa.2012.07.044. Epub 2012 Jul 31.
In this paper, quantum chemistry calculations of geometric parameters, harmonic vibrational wavenumbers, molecular frontier orbital energies (HOMO and LUMO) and the electronic properties of bis(8-oxy-1-methylquinolinium) hydroiodide ([(C(10)H(9)NO)(2)H(+)]·I(-)) have been performed by using Gaussian 09 program. The structural and spectroscopic data of the molecule in the ground state have been calculated by using Hartree-Fock (HF) and density functional method (DFT/B3LYP) with the LanL2DZ basis set. For the spectra predicted, a potential energy distribution (PED) is calculated. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts values of bis(8-oxy-1-methylquinolinium) hydroiodide molecule have been calculated by the gage including atomic orbital (GIAO) method. Furthermore, molecular electrostatic potential maps (MEP), Mulliken charges and the natural bonding orbital (NBO) analysis of the compound have been calculated by the HF and B3LYP/Lanl2DZ methods.
本文使用 Gaussian 09 程序对双（8-氧基-1-甲基喹啉鎓）氢碘酸盐([(C(10)H(9)NO)(2)H(+)]·I(-))的几何参数、简正振动波数、分子前线轨道能（HOMO 和 LUMO）和电子性质进行了量子化学计算。采用 HF 和 DFT/B3LYP 方法（LanL2DZ 基组）计算了分子在基态下的结构和光谱数据。对于预测的光谱，计算了势能分布（PED）。采用原子轨道（GIAO）方法计算了双（8-氧基-1-甲基喹啉鎓）氢碘酸盐分子的(1)H 和(13)C 核磁共振（NMR）化学位移值。此外，采用 HF 和 B3LYP/Lanl2DZ 方法计算了化合物的分子静电势图（MEP）、Mulliken 电荷和自然键轨道（NBO）分析。
