Theoretical study of the bonding between aminocarbene and main group elements
Theoretical study of the bonding between aminocarbene and main group elements
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DOI：
10.1039/b204688a
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发表时间：
2002-01-01
期刊：
影响因子：
--
通讯作者：
Sevin, A
中科院分区：
文献类型：
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作者：
Frison, G;Sevin, A
用B3 LYP/6- 31 G * 方法计算了环状不饱和氨基卡宾与类卡宾基团CH_2、SiH_2、NH、PH、O或S的加合物。用自然键轨道（NBO）分配方案、电荷分解分析（CDA）和电子局域化函数（ELF）的拓扑分析描述了成键模式。在CH_2、SiH_2、PH和S的情况下，观察到类卡宾部分具有实质性π背键的供体-受体相互作用。通过核无关化学位移（NICS）计算，将卡宾环的键长、键离解能和芳香性与键描述进行了关联。
B3LYP/6-31G* calculations were carried out on adducts formed by the interaction of a cyclic unsaturated aminocarbene with carbenoid moieties CH2, SiH2, NH, PH, O or S. The bonding mode has been described using the Natural Bond Orbital (NBO) partitioning schemes, the Charge-Decomposition Analysis (CDA) and the topological analysis of the Electron Localization Function (ELF). A donor-acceptor interaction with a substantial pi back-bonding of the carbenoid moiety is observed in the case of CH2, SiH2, PH and S. The bond-description has been correlated with the bond length, the bond dissociation energy and the aromaticity of the carbene ring obtained by Nucleus-Independent Chemical Shift (NICS) calculation.