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- W2367699022 abstract "The geometries of five heterocyclic compounds,their electronic spectrum and the molecular chemical displacement have been theoretically calculated by means of ab initio HF,MP2 and B3LYP,ZINDO/S and GAIO-HF respectively.The calculation results indicate that: MP2 is more suitable for the structural optimization of geometry.The biggest absorption wave length of pyridine is longer than that of pyrazine.The smaller the δH value of the alpha position hydrogen in the compound,the more active the electricity substitution is." @default.
- W2367699022 created "2016-06-24" @default.
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- W2367699022 date "2006-01-01" @default.
- W2367699022 modified "2023-09-28" @default.
- W2367699022 title "A Quantum Chemistry Study of Pyridine,Pyrazine and Triazine" @default.
- W2367699022 hasPublicationYear "2006" @default.
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