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• W1978498900 endingPage "46" @default.
• W1978498900 startingPage "41" @default.
• W1978498900 abstract "Based on the most stable structure of C3B2H4 and its substitution of H with -Cl, -CH2OH, -CHOH, -CO and -COOH groups, a series of derivatives containing the planar tetracoordinate carbon (ptC) atoms as well as crown ether-like compounds from the assembling of C3B2H4 units have been constructed. At the B3LYP/6-311++G** and MP2/6-31G** levels of theory, these ptC compounds were predicted to be stable and they generally have large HOMO–LUMO gaps. The IR characteristic bands arising from the symmetrical and asymmetrical stretching vibrations of C–ptC, the stretching vibrations of C–B and B–H as well as the breath vibration of the two three-membered rings of C3B2 appear at 1000, 1250, 1600, 2800, and 1700 cm−1, respectively. Calculations also show that these ptC molecules have strong aromaticities and the ptC atom obeys the octal rule. Furthermore, the derivatives C3B2H2(COOH)2 and tetra-C3B2H2-16-crown-4 can serve as the chelate ligands and form stable complexes with uranyl." @default.
• W1978498900 created "2016-06-24" @default.
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• W1978498900 date "2010-02-01" @default.
• W1978498900 modified "2023-09-24" @default.
• W1978498900 title "Theoretical study on a family of organic molecules with planar tetracoordinate carbon" @default.
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• W1978498900 doi "https://doi.org/10.1016/j.theochem.2009.10.036" @default.
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