發(fā)布時(shí)間：2018-06-25 02:20

  本文選題：紅外光譜 + 溶劑效應(yīng)��； 參考：《浙江工業(yè)大學(xué)》2014年碩士論文

【摘要】：本文運(yùn)用紅外光譜法(FT-IR)測(cè)定了呋喃類(lèi)化合物糠醛(Furfural,FUR)和5-甲基-2-乙�；秽�(2-acetyl-5-methylfuran, AMF)在一元溶劑和二元溶劑體系中羰基的伸縮振動(dòng)譜帶(υC=O),研究了各羰基伸縮振動(dòng)譜帶的變化規(guī)律,探討了FUR和AMF在不同溶劑中的溶質(zhì)-溶劑相互作用。通過(guò)量子化學(xué)模擬氫鍵對(duì)羰基振動(dòng)的影響,并計(jì)算了溶劑效應(yīng)對(duì)溶質(zhì)電子光譜的影響。 在一元溶劑中,將四種單溶劑參數(shù)和兩種多溶劑參數(shù)與溶質(zhì)的u(C=O)作了相關(guān)性分析,并討論各溶劑參數(shù)方程的適用性。結(jié)果表明,單溶劑參數(shù)中與溶質(zhì)υ(C=0)的相關(guān)性以G值最好,多溶劑參數(shù)方程與溶質(zhì)υC=O相關(guān)性良好,LSER關(guān)系式最適合描述溶劑效應(yīng)。 通過(guò)改變各組二元溶劑體系中極性溶劑與基礎(chǔ)溶劑的體積比,討論了溶質(zhì)-溶劑相互作用類(lèi)型。結(jié)果發(fā)現(xiàn)FUR和AMF在不同二元溶劑中除受溶劑場(chǎng)作用外,還與氯仿和乙醇之間都有氫鍵締合物生成,與四氯化碳之間無(wú)此氫鍵作用。 采用DFT及TD-DFT下的B3LYP/6-311++G(d,p)水平結(jié)合CPCM溶劑模型計(jì)算了FUR及AMF在各種溶劑中的構(gòu)型及紫外吸收光譜。結(jié)果表明溶劑效應(yīng)對(duì)FUR及AMF的構(gòu)型、原子電荷分布、能量以及前線(xiàn)分子軌道能量等性質(zhì)的變化具有一定的影響。并對(duì)AMF與乙醇之間形成的氫鍵作用結(jié)構(gòu)進(jìn)行了幾何構(gòu)型優(yōu)化,并討論了氫鍵對(duì)AMF分子羰基振動(dòng)的影響。
[Abstract]:In this paper, infrared spectroscopy (FT-IR) has been used to determine the stretching vibrational bands of carbonyl groups in the mono-solvent and binary solvent systems, Furfuralfural (FUR) and 5-methyl-2-acetyl-5-methylfuran( AMF), and the variation of the vibrational bands of each carbonyl group has been studied. The solute-solvent interaction of FUR and AMF in different solvents was investigated. The effect of hydrogen bond on carbonyl vibration was simulated by quantum chemistry, and the influence of solvent effect on the electron spectrum of solute was calculated. The correlation of four single solvent parameters and two multisolvent parameters with the solute u (Con O) was analyzed and the applicability of each solvent parameter equation was discussed. The results show that the correlation between the single solvent parameter and solute v (C0) is the best in G value, and the relationship between the multisolvent parameter equation and solute v Cno is the best to describe the solvent effect. The type of solute-solvent interaction was discussed by changing the volume ratio of polar solvent to base solvent in each binary solvent system. The results show that FUR and AMF have hydrogen bond association with chloroform and ethanol in different binary solvents, but not with carbon tetrachloride. The configuration and UV absorption spectra of FUR and AMF in various solvents were calculated by using B3LYP / 6-311G (dapp) level and CPCM solvent model under DFT and TD-DFT. The results show that the solvent effect has a certain influence on the configuration of FUR and AMF, atomic charge distribution, energy and frontier molecular orbital energy. The structure of hydrogen bond formed between AMF and ethanol was optimized and the effect of hydrogen bond on carbonyl vibration of AMF molecule was discussed.
【學(xué)位授予單位】：浙江工業(yè)大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2014
【分類(lèi)號(hào)】：R917

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相關(guān)期刊論文 前2條

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2 孫寶國(guó),李勇;2-乙�；�-5-甲基呋喃的合成研究[J];精細(xì)化工;1993年06期

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本文編號(hào)：2064082