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- W2385339954 abstract "The structure of 4-(2-chloropheny1)-6-methyl-5-ethoxycaronyl-3,4-dihydropyrimidin-2-one is fully optimized at B3LYP/6-311G,HF/6-311G and MP2/6-311G levels,and the charge distribution,frontier molecular orbital,bond formations and natural bond orbital(NBO) are also discussed.The results show that the structure HF method obtained is mostly approached to experiment,and the pyridine ring in the title compound adopts boat conformation.The title compound may have good biological activities because of hard stability.The lone pair electrons of the two nitrogen atoms in the pyridine ring have strong interactions with neighboring bonds." @default.
- W2385339954 created "2016-06-24" @default.
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- W2385339954 date "2010-01-01" @default.
- W2385339954 modified "2023-09-24" @default.
- W2385339954 title "Theoretical Study on the Properties of a 3,4-dihydropyrimidin-2-one" @default.
- W2385339954 hasPublicationYear "2010" @default.
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