Title: Multiple bonds of heavier group 14 compounds: H2CYX2 and HXCYX2 (X = F, Cl, Br and I, Y = Si and Ge)
Abstract: The heavier group 14 compounds, H2CYX2 and HXCYX2 (X = F, Cl, Br and I, Y = Si and Ge), were investigated by ab initio method. Equilibrium geometries, energies and bonding properties of H2CYX2/HXCYX2 were analyzed. Bader’s atoms-in-molecule (AIM), Pipek-Mezey localized molecular orbital and fuzzy bond orders (FBO) analyses were performed to investigate the bonding interactions in H2CYX2/HXCYX2. The CY bond in H2CYX2/HXCSiX2 shows double bond feature, which is the main reason for that all H2CYX2/HXCYX2 are planar structures or close to planar structures. YX and CX bonds have partial double bond feature as well due to the p-π conjugation effect between X atom and CY π bond. The thermodynamic stability of H2CSiX2 decreases gradually as X goes from F to I, while that of HXCGeX2 has an opposite tendency. The trend of the thermodynamic stability in H2CGeX2 and HXCSiX2 is not pronounced. For H2CYX2 and HXCSiX2, the CY bond is weakened gradually as X goes from F to I, and the CSi bond in H2CSiX2 (or HXCSiX2) is stronger than the CGe bond in its Ge counterpart. In addition, the CY bond in most of HXCYX2 is weaker than that of H2CYX2.
Publication Year: 2020
Publication Date: 2020-01-10
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 1
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