亲爱的研友该休息了!由于当前在线用户较少,发布求助请尽量完整的填写文献信息,科研通机器人24小时在线,伴您度过漫漫科研夜!身体可是革命的本钱,早点休息,好梦!

Electronic [UV–Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR–mass spectroscopic analysis of terephthalic acid using quantum Gaussian calculations

对苯二甲酸 拉曼光谱 量子化学 分析化学(期刊) 高斯分布 化学 红外线的 质谱法 材料科学 计算化学 物理化学 光化学 有机化学 物理 光学 分子 色谱法 聚酯纤维
作者
N.S. Karthikeyan,J. Joseph Prince,S. Ramalingam,S. Periandy
出处
期刊:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [Elsevier]
卷期号:139: 229-242 被引量:49
标识
DOI:10.1016/j.saa.2014.11.112
摘要

In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The (13)C and (1)H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
大幅提高文件上传限制,最高150M (2024-4-1)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
优雅苑睐完成签到,获得积分10
6秒前
11秒前
Jasper应助Dannie采纳,获得10
11秒前
Xiaohuosan关注了科研通微信公众号
11秒前
20秒前
24秒前
Dannie发布了新的文献求助10
29秒前
30秒前
32秒前
33秒前
科研通AI2S应助hua采纳,获得10
37秒前
44秒前
sunrase发布了新的文献求助10
46秒前
这个手刹不太灵完成签到 ,获得积分10
49秒前
小二郎应助合适的帆布鞋采纳,获得10
57秒前
57秒前
hm发布了新的文献求助10
1分钟前
邶风完成签到,获得积分10
1分钟前
wguanmc完成签到,获得积分10
1分钟前
1分钟前
1分钟前
spark810完成签到,获得积分0
1分钟前
kai0305完成签到,获得积分10
1分钟前
平淡的雁开完成签到 ,获得积分10
1分钟前
hm完成签到,获得积分20
1分钟前
danniers完成签到,获得积分10
1分钟前
1分钟前
cc完成签到,获得积分10
1分钟前
1分钟前
万万发布了新的文献求助10
2分钟前
2分钟前
2分钟前
姚老表完成签到,获得积分10
2分钟前
2分钟前
善学以致用应助Sheldon采纳,获得10
2分钟前
认真的善斓完成签到 ,获得积分10
2分钟前
科研通AI2S应助千崧采纳,获得10
2分钟前
斯文败类应助科研通管家采纳,获得10
2分钟前
孙孙应助科研通管家采纳,获得10
2分钟前
2分钟前
高分求助中
The ACS Guide to Scholarly Communication 2500
Sustainability in Tides Chemistry 2000
Pharmacogenomics: Applications to Patient Care, Third Edition 1000
Studien zur Ideengeschichte der Gesetzgebung 1000
TM 5-855-1(Fundamentals of protective design for conventional weapons) 1000
Threaded Harmony: A Sustainable Approach to Fashion 810
《粉体与多孔固体材料的吸附原理、方法及应用》(需要中文翻译版,化学工业出版社,陈建,周力,王奋英等译) 500
热门求助领域 (近24小时)
化学 医学 生物 材料科学 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 基因 遗传学 催化作用 物理化学 免疫学 量子力学 细胞生物学
热门帖子
关注 科研通微信公众号,转发送积分 3085331
求助须知:如何正确求助?哪些是违规求助? 2738199
关于积分的说明 7548630
捐赠科研通 2387833
什么是DOI,文献DOI怎么找? 1266127
科研通“疑难数据库(出版商)”最低求助积分说明 613308
版权声明 598549