利用電腦模擬芳香烴類分子之螢光吸收及放射光譜

Abstract

光激發螢光光譜分析可以得到分子中能階形態以及電子躍遷之訊息，藉由電子之激發及放射可以了解到分子之結構，螢光光譜可以用來進行藥物檢測、醣類分子測定、生物探針。本研究為了解密度泛函理論電腦模擬是否可以準確預測螢光分子之吸收以及放射之光譜，挑選了三十二種已經過實驗之據有螢光光譜之分子進行電腦模擬以預測分子之螢光特徵峰值，以達到運用電腦模擬實現實驗值之光譜特性，並且了解分子吸收及放射中產生之斯托克斯位移能否也精準預測，其中挑選之分子皆為芳香烴族，因其中此類分子大都具有螢光特性，故而適合做為電腦模擬之樣品，由結果可知四大類，甲基芳香烴、具有其他官能團的芳烴基團、及多環芳烴及聯苯類，除具有其他官能團的芳烴基團比較雜而不容易都符合實驗值以外，其餘三大類皆基本符合。Photoexcitation fluorescence spectroscopy can obtain information about the energy level and electronic transitions in the molecule, and the molecular structure can be learned through the excitation and emission of electrons. Fluorescence spectroscopy can be used for drug detection, carbohydrate molecule determination, biological detection needle. In this study, in order to understand whether density functional theory computer simulation can accurately predict the absorption and emission spectra of fluorescent molecules, 32 experimental molecules with fluorescence spectra were selected for computer simulation to predict the fluorescence characteristics of molecules. In order to use computer simulation to achieve the spectral characteristics of experimental values, and to understand whether the Stokes shift generated in molecular absorption and emission can also be accurately predicted , the selected molecules are all aromatic hydrocarbons, Because molecules most of them have fluorescent properties, they are suitable for computer simulation samples. It can be seen from the results that there are four major categories, methyl aromatic hydrocarbons, aromatic hydrocarbon groups with other functional groups, polycyclic aromatic hydrocarbons and Oligophenylenes. Except the aromatic hydrocarbon groups with other functional groups have many different functional group , anothers are basically consistent.