期刊
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
卷 83, 期 8, 页码 892-899出版社
CHEMICAL SOC JAPAN
DOI: 10.1246/bcsj.20100027
关键词
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资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [18066016]
- MEXT
- Grants-in-Aid for Scientific Research [18066016] Funding Source: KAKEN
The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the O-X and N-X hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.
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