Absorption Spectra and the Electronic Structure of Gallic Acid in Water at Different pH: Experimental Data and Theoretical Cluster Models

化学 极化连续介质模型 极化率 分子 吸收光谱法 谱线 星团(航天器) 质子化 带隙 密度泛函理论 水溶液 水团 计算化学 电介质 氢键 脱质子化 吸收(声学) 化学物理 物理化学 离子 溶剂化 有机化学 光学 材料科学 光电子学 计算机科学 物理 程序设计语言 天文
作者
Natalia V. Karimova,Man Luo,Izaac Sit,Vicki H. Grassian,R. Benny Gerber
出处
期刊:Journal of Physical Chemistry A [American Chemical Society]
卷期号:126 (2): 190-197 被引量:5
标识
DOI:10.1021/acs.jpca.1c07333
摘要

Gallic acid (GA) has been characterized in terms of its optical properties in aqueous solutions at varying pH in experiments and in theoretical calculations by analyzing the protonated and deprotonated forms of GA. This work is part of a series of studies of the optical properties of different carboxylic acids in aqueous media. The experimental electronic spectra of GA exhibit two strong well-separated absorption peaks (B- and C-bands), which agree with previous studies. However, in the current study, an additional well-defined low-energy shoulder band (A-band) in the optical spectra of GA was identified. It is likely that the A-band occurs for other carboxylic acids in solution, but because it can overlap with the B-band, it is difficult to discern. The theoretical calculations based on density functional theory were used to simulate the optical absorption spectra of GA in water at different pH to prove the existence of this newly found shoulder band and to describe and characterize the full experimental optical spectra of GA. Different cluster models were tested: (i) all water molecules are coordinated near the carboxy-group and (ii) additional water molecules near the hydroxy-groups of the phenyl ring were included. In this study, we found that both the polarizable continuum model (dielectric property of a medium) and neighboring water molecules (hydrogen-bonding) play significant roles in the optical spectrum. The results showed that only an extended cluster model with water molecules near carboxy- and hydroxy-groups together with the polarizable continuum model allowed us to fully reproduce the experimental data and capture all three absorption bands (A, B, and C). The oscillator strengths of the absorption bands were obtained from the experimental data and compared with theoretical results. Additionally, our work provides a detailed interpretation of the pH effects observed in the experimental absorption spectra.
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
PDF的下载单位、IP信息已删除 (2025-6-4)

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
JCP发布了新的文献求助10
刚刚
1秒前
光头强发布了新的文献求助10
1秒前
大模型应助不准吃烤肉采纳,获得10
1秒前
领导范儿应助梓榆采纳,获得10
2秒前
刘欢发布了新的文献求助10
2秒前
2秒前
3秒前
燕小丙完成签到,获得积分10
3秒前
3秒前
布丁大师发布了新的文献求助10
4秒前
经年完成签到,获得积分10
4秒前
mmj完成签到,获得积分10
4秒前
6秒前
Duqianying完成签到,获得积分10
6秒前
桐桐应助有韵好天气采纳,获得10
6秒前
乖猫要努力应助dede采纳,获得10
7秒前
轻松的莛发布了新的文献求助10
7秒前
8秒前
qqxx应助lei采纳,获得10
8秒前
韦恩完成签到,获得积分10
8秒前
9秒前
光头强完成签到,获得积分10
9秒前
JCP完成签到,获得积分10
9秒前
旧城以西发布了新的文献求助10
9秒前
陈文学发布了新的文献求助10
10秒前
ll应助经年采纳,获得10
10秒前
10秒前
goodjust完成签到,获得积分10
11秒前
11秒前
玉面手雷王完成签到,获得积分10
11秒前
sigla发布了新的文献求助10
13秒前
13秒前
青花完成签到,获得积分10
13秒前
糟糕的日记本完成签到,获得积分20
13秒前
ZXCVB发布了新的文献求助10
14秒前
勤恳发布了新的文献求助10
14秒前
Danqi完成签到,获得积分10
14秒前
牢水发布了新的文献求助10
14秒前
14秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Cognitive Neuroscience: The Biology of the Mind 1000
Technical Brochure TB 814: LPIT applications in HV gas insulated switchgear 1000
Toward a Combinatorial Approach for the Prediction of IgG Half-Life and Clearance 500
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Picture Books with Same-sex Parented Families: Unintentional Censorship 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
热门求助领域 (近24小时)
化学 材料科学 医学 生物 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 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3970062
求助须知:如何正确求助?哪些是违规求助? 3514782
关于积分的说明 11175968
捐赠科研通 3250119
什么是DOI,文献DOI怎么找? 1795198
邀请新用户注册赠送积分活动 875630
科研通“疑难数据库(出版商)”最低求助积分说明 804951