Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)
文摘
5-Methyl-5-8H-benzo[h]chromeno[2,3-b][1,6]naphthyridine-6(5H),8-dione was efficiently synthesized. The electronic structure of 5-Methyl-5-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione at B3LYP/6-311G (p,d) level of theory was deduced. The TD-DFT calculations were used to theoretically assign experimental bands. The NLO and NBO analysis was discussed by using DFT calculation. MEP, ESP and total density were investigated and analyzed.