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- W2362009077 abstract "Density function theory (DFT) calculation at the level of B3LYP/6-311++G(2d) (5D, 7F) were done to predict the geometry structures, total energy and net charges of the four dynamic isomers of 2-aminino-5-mercapto-1, 3, 4-thiadizole(AMT). The facts that the atoms in AMT are lying in a plane and one kind of AMT is the most stable one have been approved. The results also indicate that the cycle frameworks in the four dynamic isomers are aroma, and the corrosion mitigation film of AMTc and Cu is formed by the covalent bond of Cu(I) with 7N atom in AMTc and the coordinate bond of Cu with 2S atom in ATMc. The intensity of intrared light are calculated for the four dynamic isomer of AMT, and shown in the IR spectrum." @default.
- W2362009077 created "2016-06-24" @default.
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- W2362009077 date "2004-01-01" @default.
- W2362009077 modified "2023-09-25" @default.
- W2362009077 title "Density function theory calculation on structure of 2-aminino-5-mercato-1, 3, 4-thiadizole inhibitor" @default.
- W2362009077 hasPublicationYear "2004" @default.
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