期刊
RUSSIAN CHEMICAL BULLETIN
卷 54, 期 3, 页码 533-546出版社
SPRINGER
DOI: 10.1007/s11172-005-0288-2
关键词
hypercoordinate carbon, nitrogen, and oxygen atoms; lithium counterions; bridging hydrogen atoms; half-sandwich compounds; sandwich compounds; quantum chemical calculations; ab initio quantum chemical calculations
The structures and stabilities of a number of neutral and charged half-sandwich (pyramidal) and sandwich compounds, which obey the electron octet rule and contain hypercoordinate carbon, nitrogen, and oxygen atoms, were studied by ab initio MP2(full)/6-311 +G** and density functional B3LYP/6-31 I +G** methods. Introduction of lithium counterions or bridging hydrogen atoms can provide an additional stabilization of non-classical systems with hypercoordinate centers.
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