摘要
采用含时密度泛函理论(TD-DFT)对8种已知萤光素类似物的垂直激发能和发射能进行了系统的考察.选取10种交换-相关(XC)泛函对8种萤光素类似物的基态和第一单重激发态结构、吸收和发射光谱进行了计算,并将得到的结果与实验数据进行对照.结果表明,该系列物质吸收光谱和发射光谱的计算对XC泛函的选择非常敏感.B3LYP、mPW3PBE、B3PW91方法能够提供较好理论计算结果,吸收光谱的均方根误差(RMS)在0.40eV以内,标准差(SD)在0.27eV以内;发射光谱的RMS在0.24eV以内,SD在0.17eV以内.
The absorption and emission spectra of eight known luciferin analogs were investiga‐ted by time dependent density functional theory （TD‐DFT ） .Geometries and transition energies of eight luciferin analogs were calculated by ten XC functionals and the results were compared with the data of experiment .The results showed the calculations of spectra of luciferin analogs are sensitive to the choice of XC functional .Among the 10 tested functionals , B3LYP , mPW3PBE and B3PW91 yield better theoretical calculation results for absorption and emission spectra .For absorption spectra ,the RMS was less than 0 .40 eV and SD was less than 0 .27 eV ;for emission spectra ,the RMS was less than 0 2.4 eV and SD was less than 0 1.7 eV .
出处
《化学研究》
CAS
2015年第5期507-514,共8页
Chemical Research
关键词
萤光素类似物
含时密度泛函
吸收光谱
发射光谱
luciferin analogs
time-dependent-density functional theory （TD-DFT）
absorption spectra
emission spectra
