本文選題：鄰位甲基紅 + 紫外/可見吸收光譜��； 參考：《物理化學學報》2016年01期

【摘要】：探明影響甲基紅光譜性質(zhì)的各種因素,有助于拓寬偶氮苯衍生物在有機光電器件中的應用。采用密度泛函理論和實驗相結(jié)合的方法研究了溶液酸堿性和溶劑水對鄰位甲基紅水溶液光譜的影響。溶液pH從13.1逐漸降低至0.5,鄰位甲基紅水溶液的最大吸收波長從430 nm紅移至520 nm。在不同酸堿條件下,主要有三種物種共存于甲基紅水溶液中,它們分別是雙質(zhì)子化的甲基紅o-H_2MR+(強酸性條件下),單質(zhì)子化的甲基紅oHMR(弱酸條件下)和堿性甲基紅o-MR (堿性條件下),通過密度泛函理論計算研究了三種不同形式的電子結(jié)構(gòu)特征。采用含時密度泛函理論計算了甲基紅偶極躍遷允許的最低激發(fā)能,分別采用連續(xù)介質(zhì)模型和分子簇模型研究水溶劑對甲基紅電子結(jié)構(gòu)和光譜性質(zhì)的影響。在酸性條件下,o-H_2MR+和o-HMR分子內(nèi)氫鍵導致π共軛體系平面性增強,因而光譜紅移。而在堿性條件下,溶劑對o-MR 的光譜有顯著影響:極性o-HMR和o-MR 與水分子的偶極 偶極相互作用導致光譜進一步紅移。
[Abstract]:The investigation of various factors affecting the spectral properties of methyl red is helpful to broaden the application of azobenzene derivatives in organic optoelectronic devices. The effects of solution acidity and alkalinity and solvent water on the spectra of o-methyl-red aqueous solution were studied by means of density functional theory and experiments. The pH of the solution gradually decreased from 13.1 to 0.5, and the maximum absorption wavelength of orthomethyl red solution shifted from 430 nm to 520 nm. Under different acid-base conditions, there are mainly three species coexisting in methyl red aqueous solution. They are diprotonated methyl red o-H_2MR (strong acid condition), monoprotonated methyl red o H MRs (weak acid condition) and alkaline methyl red o-MR (basic condition). Three different forms are studied by density functional theory (DFT). The electronic structure characteristics of. The lowest allowable excitation energy of methyl red dipole transition is calculated by time-dependent density functional theory. The influence of water solvent on the electronic structure and spectral properties of methyl red is studied by means of continuum model and molecular cluster model, respectively. In acidic conditions, the intramolecular hydrogen bonds of o-H2MR and o-HMR lead to the enhancement of the planarity of 蟺 -conjugated system, and thus the redshift of the spectra. Under alkaline conditions, the solvent has a significant effect on the spectra of o-MR ~ (2 +): the dipolar dipole interaction of polar o-HMR and o-MR ~ (2 +) with water molecules leads to a further redshift of the spectra.
【作者單位】： 南京大學化學與化工學院南京大學理論與計算化學研究所;
【基金】：supported by the National Natural Science Foundation of China(21290192,21273102)~~
【分類號】：O645

【相似文獻】

相關期刊論文 前10條

1 孫炳耀，胡建良，范偉莉，朱汝瑾;甲基紅指示滴定法測定硫酸根[J];化學世界;1994年10期

2 郝愛友,王金山,辛志榮;水溶性顯色型分子識別器——甲基紅基乙二胺基羥丙基-β-環(huán)糊精[J];化學學報;2002年08期

3 黃典文,游健強;甲基紅褪色光度法測定地質(zhì)樣品中痕量錳[J];巖礦測試;1991年01期

4 江艷,曹永琳,張振輝;甲基紅分光光度法測定水中余氯[J];環(huán)境監(jiān)測管理與技術;2004年03期

5 王振華;甲基紅吸光光度法測定加碘鹽中碘含量[J];遼陽石油化工高等�？茖W校學報;1999年04期

6 張楓;曲宏偉;張志梅;;對含強堿氨水的分析與測定[J];黑龍江醫(yī)藥;1997年01期

7 周堅勇;高錳酸氧化甲基紅褪色吸光光度法測定錳[J];理化檢驗(化學分冊);1995年01期

8 周堅勇;;高錳酸氧化甲基紅褪色吸光光度法測定錳[J];光譜儀器與分析;1994年01期

9 侯振雨,張玉泉,王有臣;氯酸鉀-甲基紅體系動力學光度法測定甲醛[J];廣東微量元素科學;2004年09期

10 陳海燕;;痕量硒的催化動力學光度法測定[J];化學工程師;2008年09期

，

本文編號：1784894