本文選題：鄰羥基苯甲酸 + 密度泛函理論　； 參考：《光譜學(xué)與光譜分析》2017年10期

【摘要】：研究了鄰羥基苯甲酸(OHBA)的常規(guī)拉曼散射(NRS)光譜以及其吸附在Au納米顆粒上的表面增強(qiáng)拉曼散射(SERS)光譜。以氯金酸為原料,檸檬酸三鈉為還原劑,用化學(xué)還原法制備了球形的金納米粒子溶膠,采用激光顯微拉曼光譜儀(激發(fā)波長為785nm),測定OHBA分子的NRS光譜及其吸附在Au納米顆粒上的SERS光譜。同時(shí),應(yīng)用密度泛函理論(DFT),在B3LYP/6-31+G**(C,H,O)/LANL2DZ(Au)水平上,對(duì)OHBA分子進(jìn)行了結(jié)構(gòu)優(yōu)化,在此基礎(chǔ)上計(jì)算了OHBA分子的NRS光譜以及其吸附在Au納米顆粒上兩種不同吸附構(gòu)型下的SERS光譜,并和實(shí)驗(yàn)值進(jìn)行比較。結(jié)果表明,OHBA分子通過羧基吸附構(gòu)型的計(jì)算值比通過羥基吸附構(gòu)型的計(jì)算值與實(shí)驗(yàn)值符合的更好。最后,利用GaussView可視化軟件對(duì)其振動(dòng)模式進(jìn)行了全面歸屬。通過對(duì)鄰羥基苯甲酸分子拉曼譜峰的詳細(xì)指認(rèn)能夠得出:Au溶膠中的鄰羥基苯甲酸分子,是通過羧基傾斜地吸附在Au納米顆粒表面的�？梢暬浖庇^形象地展示出了該分子的結(jié)構(gòu)特征和分子基團(tuán)振動(dòng)情況,對(duì)其振動(dòng)峰位的歸屬提供了重要依據(jù)。本文工作對(duì)推進(jìn)鄰羥基苯甲酸在生物醫(yī)藥等領(lǐng)域進(jìn)一步的應(yīng)用具有重要作用。
[Abstract]:The conventional Raman scattering spectroscopy (NRS) of OHBA and its surface enhanced Raman scattering (SERS) spectra adsorbed on au nanoparticles have been studied.The spherical gold nanoparticles sol was prepared by chemical reduction with chlorgold acid as raw material and sodium citrate as reducing agent.The NRS spectra of OHBA molecules and their SERS spectra adsorbed on au nanoparticles were measured by laser microRaman spectrometer (excitation wavelength 785 nm).At the same time, the density functional theory (DFT) is used to optimize the structure of OHBA molecules at the B3LYP/6-31 OHBA / LANL2DZU level. On this basis, the NRS spectra of OHBA molecules and their SERS spectra under two different adsorption configurations on au nanoparticles are calculated.The results were compared with the experimental values.The results show that the calculated values of OHBA molecules adsorbed by carboxyl groups are better than those calculated by hydroxyl groups.Finally, the vibration mode is assigned by GaussView visualization software.By identifying the Raman peaks of o-hydroxybenzoic acid molecules in detail, it can be concluded that the O-hydroxybenzoic acid molecules in the O _ (OH) au sol are adsorbed on the surface of au nanoparticles by carboxyl groups.The visual software shows the structural characteristics of the molecule and the vibration of the molecular group, which provides an important basis for the attribution of the vibrational peak position of the molecule.This work plays an important role in promoting the further application of o-hydroxybenzoic acid in biomedicine and other fields.
【作者單位】： 長江大學(xué)物理與光電工程學(xué)院;中南大學(xué)物理與電子學(xué)院;四川大學(xué)原子與分子物理研究所;
【基金】：國家自然科學(xué)基金項(xiàng)目(11447172,41403083) 湖北省教育廳基金項(xiàng)目(Q20151307)資助
【分類號(hào)】：O647.31

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