2010
DOI: 10.1007/s11224-010-9664-0
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A theoretical study of the structure and aromaticity of nitrogen-containing thiocarbon

Abstract: Density functional theory has been used to investigate the structure, stability, and aromaticity of a series of nitrogen-containing thiocarbons, which are related to C n S n 2-(n = 3-5). We have identified a large number of minimum-energy species which might be synthesized and calculated their aromaticity using the nucleus-independent chemical shift (NICS) method of Schleyer and magnetic susceptibility. Successive substitution of carbon by nitrogen reduces their stability, as reflected in the calculated bond o… Show more

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“…Further, Gu et al [294] studied structure and aromaticity of nitrogen-containing thiocarbons and a many of them were predicted to be stable species. NICS values and magnetic susceptibility were used to estimate the degree of aromaticity of these species.…”
Section: Issuementioning
confidence: 99%
“…Further, Gu et al [294] studied structure and aromaticity of nitrogen-containing thiocarbons and a many of them were predicted to be stable species. NICS values and magnetic susceptibility were used to estimate the degree of aromaticity of these species.…”
Section: Issuementioning
confidence: 99%