mPW1PW91 Calculated Structures and IR Spectra of Thiacalix[4]biscrown-5 Complexed with Alkali Metal Ions

The molecular structures of thiacalix[4]biscrown-5 (1) and p-tert-butylthiacalix[4]biscrown-5 (2) and their alkali-metal-ion complexes were optimized using the DFT BLYP/6-31G(d) and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculations. The total electronic energies, the normal vibrational modes, and the...

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Bibliographic Details
Published inBulletin of the Korean Chemical Society Vol. 32; no. 5; pp. 1685 - 1691
Main Author Choe, Jong-In
Format Journal Article
LanguageKorean
Published 2011
Subjects
DFT BLYP
Thiacalixbiscrown-5
Alkali metal ion
mPW1PW91
Complex
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