Abstract

A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV–Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000–400cm⁻¹ and 3500–100cm⁻¹, respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR ¹H & ¹³C were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule.

摘要

具有 6-311 + G(d,p) 基组的 DFT (B3LYP) 方法已用于几何参数 NMR 和 UV-Vis 分析以及 4-甲氧基苯基硼酸 (4MPBA) 的振动分析。^{在4000–400cm -1}和3500–100cm ^-1的区域，分别获得了实验FT-IR 和FT-Raman。还介绍了 HOMO 和 LUMO 的热力学和能量。^{将 NMR 1} H 和¹³ C的化学位移与实验数据进行比较，并使用规范独立原子轨道 (GIAO) 方法进行计算。此外，进行了自然键轨道 (NBO) 分析，以便与分子进行分子内电荷转移 (ICT)。