Abstract

In this report, we have presented the theoretical investigation of anilinium hydrogen oxalate hemihydrate – an organic crystalline salt. The molecular geometry, as well as the vibrational parameters, are calculated theoretically with the aid of density functional theory using B3LYP/6-311++G (d,p) basis set using Gaussian 09 program. Infrared and Raman spectrum are depicted from the calculated intensities. Frontier molecular orbital analysis confirms the charge transfer that occurs within the molecule and also other electronic parameters viz. softness (S), hardness (η), electron affinity (A), ionization potential (I), chemical potential (μ), electrophilicity index (ω), electronegativity (χ), have been calculated. Hyper conjugative interactions as well as charge delocalization is analyzed with the help of natural bonding orbital analysis. The first order hyper polarizability as well as dipole moment are calculated using B3LYP/6-311++G(d,p) basis set. Further molecular electrostatic potential describes the presence of inter and intra molecular interactions that occurs within the molecule.

摘要

在本报告中，我们介绍了草酸氢苯胺半水合物（一种有机结晶盐）的理论研究。分子几何形状以及振动参数是在密度泛函理论的帮助下使用 Gaussian 09 程序使用 B3LYP/6-311++G (d,p) 基组在理论上计算的。红外和拉曼光谱从计算的强度中描绘出来。前沿分子轨道分析证实了分子内发生的电荷转移以及其他电子参数，即。柔软度（S）、硬度（η）、电子亲和势（A）、电离势（I）、化学势（μ）、亲电指数（ω）、电负性（χ)，已计算。借助自然键合轨道分析分析超共轭相互作用以及电荷离域。使用 B3LYP/6-311++G(d,p) 基组计算一阶超极化率和偶极矩。进一步的分子静电势描述了分子内发生的分子间和分子内相互作用的存在。