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- W2388485762 abstract "The theoretical study on molecular and electronic structures of pyridyl and pyrazole boron complexes by CH3 and CF3 substituted using DFT/ B3LYP at 6-31G level.In addition,time dependent density functional theory(TD-DFT) method is applied to investigate the properties of absorption spectra and electronic transition mechanism based on the ground state geometries.The results show that the chemical bond formed between nitrogen on the pyridyl ring and boron can be attributed to coordination effect and the coordinate bond.The calculated absorption wavelength is in good agreement with the experimental one.It can be detected that the main transitions correspond to the intraligand π-π* character." @default.
- W2388485762 created "2016-06-24" @default.
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- W2388485762 date "2008-01-01" @default.
- W2388485762 modified "2023-09-24" @default.
- W2388485762 title "Theoretical study on molecular structures and electronic structures of pyridyl and pyrazole boron complexes by CF_3 and CH_3 substituted" @default.
- W2388485762 hasPublicationYear "2008" @default.
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