SbおよびTe化合物のリガンド交換・リガンドカップリング反応メカニズム

Theoretical and computational studies on the mechanisms of ligand exchange reaction (LER) and ligand coupling reaction (LCR) of hypervalent pentacoordinate Sb and tetracoordinate Te compounds were carried out. Contrary to the previous suggestion from experimentalists, the lone pair electrons of Te d...

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Bibliographic Details
Published inJournal of Computer Chemistry, Japan Vol. 14; no. 6; pp. 199 - 200
Main Authors 黒田, 悠介, 武次, 徹也, 小林, 正人, 秋葉, 欣哉
Format Journal Article
LanguageJapanese
Published 日本コンピュータ化学会 2016
Subjects
Dispersion corrected DFT
Hypervalent compounds
Natural bond orbital
Three-center four-electron bond
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ISSN1347-1767
1347-3824
DOI10.2477/jccj.2015-0058

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Summary:Theoretical and computational studies on the mechanisms of ligand exchange reaction (LER) and ligand coupling reaction (LCR) of hypervalent pentacoordinate Sb and tetracoordinate Te compounds were carried out. Contrary to the previous suggestion from experimentalists, the lone pair electrons of Te do not participate in LER. Also, LER of R5Sb proceeds via a similar mechanism to that of R4Te. As for the LCR of R5Sb, the apical-equatorial coupling mechanism was suggested.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2015-0058