The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods

Author:

Ridha Salah M.A.ORCID,Ghaleb Zahraa TalibORCID,Ghaleb Abdulhadi MirdanORCID

Abstract

A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program. Some theoretical properties, like vibrational and electronic properties especially UV-Vis and FT-IR spectra, of the title compound were analyzed and then compared with available experimental data. The calculated harmonic vibrational frequencies have been scaled with standard scaling factors 0.9 and 0.965 for HF and DFT/B3LYP, respectively and then compared with available experimental FT-IR spectrum. Furthermore, the statistical analysis was investigated to evaluate the performance of both the HF and DFT methods, including root mean square error (RMSE), mean absolute error (MAE) and mean percentage error (MPE). According to the assigned vibrational modes of the title compound, it could be concluded that the DFT/B3LYP method with 6-31++G(d, p) basis set had the best agreement with experimental data. UV-Vis absorption spectra, excitation energies, maximum absorption wavelength, electronic transitions and oscillator strengths of the title compound were calculated by time dependent density functional theory ( TD-DFT) method using the same basis set and compared with available experimental data. The results showed the best performer was HF method with 6-31G basis set.

Publisher

V. N. Karazin Kharkiv National University

Subject

General Physics and Astronomy,General Materials Science

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3