本文選題：太赫茲時(shí)域光譜　切入點(diǎn)：氨基酸　出處：《華東理工大學(xué)》2017年碩士論文

【摘要】：太赫茲(Teraherz,THz)技術(shù)在2005年被評(píng)為將來會(huì)改變世界的十大關(guān)鍵技術(shù)之一,是最近發(fā)展起來的前沿領(lǐng)域。THz輻射是指頻率在遠(yuǎn)紅外區(qū)域,位于微波和紅外光之間的電磁輻射。物質(zhì)在這一波段具有豐富的信息,包括氫鍵、范德華力、晶格振動(dòng)等,THz光譜能夠敏銳地捕捉到這些分子集體運(yùn)動(dòng)信息,為生物及藥物化學(xué)等科研工作提供重要的參考依據(jù)。但目前THz光譜的數(shù)據(jù)庫還不夠完善,不同的研究工作由于所用的儀器、環(huán)境、操作方法的不同,會(huì)使實(shí)驗(yàn)結(jié)果存在差異,本文系統(tǒng)地測定了 20種標(biāo)準(zhǔn)氨基酸的THz光譜。同時(shí),本文利用密度泛函理論(DFT)對(duì)部分氨基酸分子結(jié)構(gòu)進(jìn)行模擬計(jì)算,對(duì)其THz光譜的特征峰進(jìn)行了指認(rèn),有助于理解特征峰的振動(dòng)來源,從而理解分子中的弱相互作用力與THz指紋譜之間的關(guān)系。利用太赫茲時(shí)域光譜(THz-TDS)研究了 20種標(biāo)準(zhǔn)α-氨基酸的THz光譜,除甘氨酸沒有手性以外,對(duì)每種氨基酸的L-,D-型以及外消旋化合物都進(jìn)行了表征,并通過X射線粉末衍射實(shí)驗(yàn)(PXRD)與其分子結(jié)構(gòu)相關(guān)聯(lián),總結(jié)了其中的相關(guān)規(guī)律,補(bǔ)充了這一領(lǐng)域中的THz光譜數(shù)據(jù)庫,為今后的包括蛋白質(zhì)、核酸等生物大分子的研究打下基礎(chǔ)。結(jié)合DFT理論,利用Material Studio軟件,對(duì)DL-型,L-型絲氨酸的THz光譜進(jìn)行了模擬計(jì)算,并從鍵長、鍵角、和氫鍵距離等三個(gè)方面評(píng)估了模擬計(jì)算的可靠性,計(jì)算結(jié)果顯示分子在該波段的光譜特征峰主要來自于分子的集體轉(zhuǎn)動(dòng)、扭曲和分子的平移。利用THz-TDS研究了室溫及低溫環(huán)境下的L-苯丙氨酸及其一水合物在0.5-4.5 THz范圍內(nèi)的低頻振動(dòng)特征,兩種物質(zhì)表現(xiàn)出了不同的特征吸收�；贒FT理論模擬了分子的振動(dòng)模式和理論光譜,與實(shí)驗(yàn)觀測的結(jié)果吻合良好。L-苯丙氨酸的特征峰主要來自于分子的集體振動(dòng),而L-苯丙氨酸—水合物的特征峰主要來自于氫鍵的振動(dòng)以及水分子和苯丙氨酸分子間的相互作用。
[Abstract]:Teraherzia THz technology was named in 2005 as one of the top ten key technologies that will change the world in the future. It is the recently developed frontier. THz radiation refers to the frequency in the far infrared region. Electromagnetic radiation between microwave and infrared light. Matter has a wealth of information in this band, including hydrogen bonds, van der Waals force, lattice vibration and so on. This paper provides an important reference for scientific research work such as biology and pharmacochemistry. But the database of THz spectrum is not perfect at present. Because of the different instruments, environment and operation methods used in different research work, the experimental results will be different. In this paper, the THz spectra of 20 kinds of standard amino acids have been systematically determined. At the same time, the molecular structure of some amino acids has been simulated by density functional theory (DFT), and the characteristic peaks of THz spectra have been identified. It is helpful to understand the vibrational source of the characteristic peaks and to understand the relationship between the weak interaction force in the molecule and the THz fingerprint spectrum. The THz spectra of 20 standard 偽 -amino acids have been studied by using THz TDSs. Except glycine, there is no chirality. The L-D- type and racemic compounds of each amino acid were characterized, and their molecular structures were correlated with PXRD by X-ray powder diffraction (XRD). The related laws were summarized and the THz spectral database in this field was supplemented. Based on the DFT theory and Material Studio software, the THz spectra of DL- L- serine were simulated and calculated from the bond length and bond angle. And hydrogen bond distance, the reliability of the simulation calculation is evaluated. The results show that the spectral characteristic peak of the molecule in this band is mainly from the collective rotation of the molecule. THz-TDS was used to study the low frequency vibration characteristics of L-phenylalanine and its monohydrate in the range of 0.5-4.5 THz. Based on the DFT theory, the vibrational modes and theoretical spectra of the molecules are simulated. The characteristic peaks of L- phenylalanine mainly come from the collective vibration of the molecules, which are in good agreement with the experimental results. The characteristic peaks of L-phenylalanine hydrate are mainly from the vibration of hydrogen bond and the interaction between water molecule and phenylalanine molecule.
【學(xué)位授予單位】：華東理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O629.71;O657.3

【參考文獻(xiàn)】

相關(guān)期刊論文 前10條

1 陳濤;李智;莫瑋;胡放榮;;特征譜區(qū)篩選在多元混合物的太赫茲光譜定量分析中的應(yīng)用[J];光譜學(xué)與光譜分析;2014年12期

2 QIN FangLi;LI Qian;ZHAN HongLei;JIN WuJun;LIU HongLan;ZHAO Kun;;Probing the sulfur content in gasoline quantitatively with terahertz time-domain spectroscopy[J];Science China(Physics,Mechanics & Astronomy);2014年07期

3 劉歡;韓東海;;基于太赫茲時(shí)域光譜技術(shù)的餅干水分定量分析[J];食品安全質(zhì)量檢測學(xué)報(bào);2014年03期

4 ;THz spectra of parabens at low temperature[J];Science China(Information Sciences);2012年01期

5 田璐;周慶莉;趙昆;施宇蕾;趙冬梅;趙嵩卿;趙卉;寶日瑪;朱守明;苗青;張存林;;Consistency-dependent optical properties of lubricating grease studied by terahertz spectroscopy[J];Chinese Physics B;2011年01期

6 田璐;周慶莉;金彬;趙昆;趙嵩卿;施宇蕾;張存林;;潤滑油的太赫茲波段光學(xué)與光譜特性研究[J];中國科學(xué)(G輯:物理學(xué) 力學(xué) 天文學(xué));2009年11期

7 王衛(wèi)寧;李洪起;張巖;張存林;;20種α-氨基酸的太赫茲光譜及其分子結(jié)構(gòu)的相關(guān)性(英文)[J];物理化學(xué)學(xué)報(bào);2009年10期

8 吉特;趙紅衛(wèi);張?jiān)銎G;葛敏;王文鋒;余笑寒;徐洪杰;;D-、L-和DL-青霉胺的太赫茲時(shí)域光譜[J];物理化學(xué)學(xué)報(bào);2006年09期

9 馬士華;施宇蕾;徐新龍;嚴(yán)偉;楊玉平;汪力;;用太赫茲時(shí)域光譜技術(shù)探測天冬酰胺的低頻集體吸收頻譜[J];物理學(xué)報(bào);2006年08期

10 徐慧,余笑寒,張?jiān)鲅?韓家廣,李晴暖,朱志遠(yuǎn),李文新;固態(tài)氨基酸的THz時(shí)域光譜研究[J];中國科學(xué)院研究生院學(xué)報(bào);2005年01期

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