1-甲基萘的振动分辨激光诱导荧光光谱研究

在超声射流条件下得到了1-甲基萘的激光诱导荧光光谱,并结合理论计算研究了1-甲基萘分子的基态和激发态的几何构型及振动信息.运用DFT方法在B3LYP/6-311++G*的水平上优化了1-甲基萘的基态儿何构型,结果表明1-甲基萘分子基态的S-E和E-S两个构象体中,只有S-E构象体为稳定构型,E-S构象是连接两个S-E构...

Laser-induced fluorescence of 1-methylnaphthalene in a supersonic jet expansion

Laser-induced fluorescence excitation spectrum of S0 --> S1 transition of 1-methylnaphthalene was obtained in supersonic jet condition. Theoretical calculations were conducted to study the geometry and energy of 1-methylnaphthalene at the ground and first excited state. Geometry optimization for the ground state was performed by DFT/B3LYP methods using 6-311++G (d,p) basis set. CIS/6-311++G(d,p) method was used to study the excited state. The excitation spectrum of 1-methylnaphthalene was assigned with the help of calculated vibrational frequencies and vertical excitation energies predicted by TDDFT method. It was found that the oscillator strength of the S0 --> S1 transition was enhanced by substituting a hydrogen atom of naphthalene with the methyl group although the Herzberg-Teller vibronic coupling effect still existed.