杀草强分子的拉曼光谱的密度泛函理论研究

Density Functional Theory Study Raman Spectrum of Amitrole

本文采用密度泛函理论(density functional theory,DFT),在B3LYP杂化泛函,6-31++g(d,p)(C,H,N)和LanL2DZ(Ag)基组下对杀草强分子及其Ag复合物的结构进行了优化;通过频率计算,获得了杀草强分子及其Ag复合物的拉曼光谱,并利用势能函数分布(PED)对拉曼光谱进行了指认,结合SERS光谱推测了杀草强和增强基底之间的吸附方式;采用含时密度泛函理论(time dependent density functional theory,TDDFT)对杀草强分子和杀草强分子-Ag复合物进行了激发态的分析计算。

Raman scattering spectra and optimized geometries of the amitroleC AT） molecule and AT-Ag2 com-plex have been calculated using density functional theory（DFT） wtih B3 LYP functional at the level of 6-31 ＋＋ g（d, p）set for C, H,N atoms and LanL2DZ for Ag respectively in this paper. Raman spectra was obtained from the calculation result of the frequencies, the vibrational mode was assigned on the basis of potential energy dis- tribution（PED）. The molecular electrostatic potential and HOMO-LUMO orbital energy of AT was obtained. The excited states of AT and AT-Ag2 complex were calculated using time-dependent density functional theory （TDDFT）.