Electronic and optical spectroscopic insights into 2.3.4-trimethyl pentane conformations by long-range corrected DFT calculations, experimental low frequency Raman and IR temperature sensitivity and scaled vibrational assignment

Author:

Hachim Mouhi Eddine1,Sadik Karima1,Byadi Said2,Tebbaai Hajar2,Hamdani Naoual El1,Aboulmouhajir Aziz2

Affiliation:

1. Chouaib Doukkali University

2. University of Hassan II Casablanca

Abstract

Abstract Conformational, spectroscopic and electronic behaviors of the 2.3.4-trimethyl pentane (2.3.4-TMP) molecule were carried out based on density functional theory DFT calculations with the long-range dispersion correction through CAM-B3LYP and WB97XD levels at aug-cc-pvtz basis set. Electronic properties of this molecule, such as HOMO-LUMO, molecular static polarizability, hyperpolarizability parameters, and molecular electrostatic surface potential (MEP) are also investigated. Deep and multiple spectroscopic investigations were used to characterize and differentiate between the stable conformers of 2.3.4-TMP. The experimental Fourier Transform infrared (FTIR) and Raman spectra were recorded. The spectral temperature sensitivity and scaled vibrational assignment for all the five lowest conformers A-E were carried out. A good correlation between experimental and calculated frequencies was observed with a standard deviation (RMS) of 4 cm-1 below 1500 cm-1 and 6 cm-1 for all other frequencies.1H and 13C NMR spectra were simulated using GIAO-WB97XD/aug-cc-pvtz in Dimethyl Sulfoxide (DMSO) solvent, and the observed results agreed well with their experimental counterparts. Electronic transitions were analyzed using TD-WB97XD/aug-cc-pvtz simulated to have the UV-Vis spectra of the five conformers.

Publisher

Research Square Platform LLC

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