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)

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• 作者：Shimaa Abdel Halim ; ^{shimaaquantum@ymail.com} ; Magdy A. Ibrahim
• 关键词：TD-DFT ; Theoretical investigation ; 2-Aminochromone-3-carboxaldehyde ; Chromeno[2 ; 3-b]pyridine ; Cyclocondensation ; UV-spectra ; MO-calculation ; NBO and NLO analysis
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：543-558
• 全文大小：3353 K
• 卷排序：1130

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.