Experimental and theoretical study of 10-methoxy-2-phenylbenzo[h]quinoline

10-Methoxy-2-phenylbenzo[h]quinoline (MPBQ) has been synthesized and characterized by NMR and X-ray single crystal diffraction. Both the ground and the lowest singlet excited-state geometries of MPBQ were optimized by B3LYP and ab initio CIS methods at 6-31G (d,p) level, respectively. The absorption and emission spectra of the compound were experimentally determined in CH3CN solution and were simultaneously computed using density functional theory (DFT) and time-dependent density functional theory (TDDFT) in CH3CN solution. The calculated absorption and emission wavelengths were in good agreement with the experimental ones. The calculated lowest-lying absorption spectra can be mainly attributed to intramolecular charge transfer (ICT). And the calculated fluorescence spectra can be mainly described as originating from an excited state with intramolecular charge transfer (ICT) character. These results show that MPBQ exhibited excellent thermal stability and could serve as a useful photoluminescence material.