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Investigation of the C=L Bond Nature in CL2 Compounds with Valence Bond Theory

Feng, Xintao (2019) Investigation of the C=L Bond Nature in CL2 Compounds with Valence Bond Theory. Bachelor's Thesis, Chemistry.


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This project aims to use valence bond (VB) theory to study the bond nature of CL2, where the CL2 are 1 C(CH2)2, C(SiH2)2, C(CCl2)2, C(SiCl2)2, C(NH2)2, as well as the bond nature of C(PH3)2, to show whether the bond is more carbone or covalent. The singlet-triplet gaps of the carbene ligands CR2 and PH3 were calculated to predict the carbone character of CL2. The configurations L=C=L, L→C←L and L→C=L were built up, and the weights of these structures were determined by the VB calculations. Moreover, the analysis of the composition of the bonding orbitals was used to figure out the reason for the six CL2 differ in carbone character. The experimental data suggest that the C(PH3)2 has relatively strong carbone-type bonding, while C(CH2)2, C(SiH2)2, and C(CCl2)2 have strong covalent-type bonding.

Item Type: Thesis (Bachelor's Thesis)
Supervisor nameSupervisor E mail
Degree programme: Chemistry
Thesis type: Bachelor's Thesis
Language: English
Date Deposited: 02 Aug 2019
Last Modified: 06 Aug 2019 10:02

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