Compositional Space Boundaries for Organic Compounds
Compositional Space Boundaries for Organic Compounds
复制标题
DOI：
10.1021/ac300244f
复制
发表时间：
2012-04-03
影响因子：
7.4
通讯作者：
Hsu, Chang Samuel
中科院分区：
文献类型：
--
作者：
Lobodin, Vladislav V.;Marshall, Alan G.;Hsu, Chang Samuel
化石烃的上部元素组成边界先前已被建立为双键当量（即，DBE =环加双键）不超过碳原子数的90%。对于含杂原子的化石化合物，如果每个N原子都算作一个C原子，则90%规则仍然适用。对于化石数据库分子，90%规则在给定质量下排除了超过10%的可能元素组成。然而，一些合成化合物可能落在为天然存在的化合物定义的上边界之外。它们的包含定义了一个“绝对”上限，即DBE（环加碳双键）等于碳数加1，适用于所有有机化合物，包括富勒烯和其他不含氢的分子。最后，DBE定义可能会失败的分子，特别是提出了一个广义的DBE定义，包括原子价，使计算正确的总数的环，双键，和三键的含杂原子的化合物。
An upper elemental compositional boundary for fossil hydrocarbons has previously been established as double-bond equivalents (i.e., DBE = rings plus double bonds) not exceeding 90% of the number of carbons. For heteroatom-containing fossil compounds, the 90% rule still applies if each N atom is counted as a C atom. The 90% rule eliminates more than 10% of the possible elemental compositions at a given mass for fossil database molecules. However, some synthetic compounds can fall outside the upper boundary defined for naturally occurring compounds. Their inclusion defines an "absolute" upper boundary as DBE (rings plus double bonds to carbon) equal to carbon number plus one, and applies to all organic compounds including fullerenes and other molecules containing no hydrogen. Finally, the DBE definition can fail for molecules with particular present a generalized DBE definition that includes atomic valence to enable calculation of the correct total number of rings, double bonds, and triple bonds for heteroatom-containing compounds.