文章基本信息

标题：Synthesis, molecular characterization of pyrimidine derivative: A combined experimental and theoretical investigation
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作者：D. Durga devi ; D. Durga devi ; S. Manivarman 等
期刊名称：Karbala International Journal of Modern Science
印刷版ISSN：2405-609X
电子版ISSN：2405-609X
出版年度：2017
卷号：3
期号：1
页码：18-28
DOI：10.1016/j.kijoms.2017.01.001
语种：English
出版社：Elsevier
摘要：Abstract A simple and efficient method has been developed for the synthesis of fused pyrimidine derivative 5,6,7,8-tetrahydro-5-methyl-7-thioxopyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione (TMTPD) through Biginelli's one-pot multicomponent condensation reaction. The FT-IR and FT-Raman spectra were recorded to study the vibrations of the functional group presence. The UV–Visible spectrum also used to identify the electronic excitation from the ground state to excited state. Molecular structure of the synthesized compound has been studied using DFT/B3LYP/6-31G(d,p) level of theory. The Non-linear optical behaviour of the title compound was measured using first order hyperpolarizability calculation. The donor–acceptor stabilizing interactions have been analysed.
关键词：TMTPD;FT-IR;FT-Raman;PED;NLO