论文标题
杂原子中的基本共轭片段与杂原子
Elementary conjugated fragments in acyclic polyenes with heteroatoms
论文作者
论文摘要
该研究旨在揭示多烯的最重要的子结构（片段），杂原子决定了由于取代和相关电荷再分配而导致整个化合物的共轭能的改变。将系统建模为一组弱相互作用的正式双键，其中正式的单个键代表相互作用。然后，相对于两个小参数，以功率序列的形式得出了基轨道总能量和种群的表达式。对这些系列的分析表明，由两个连接的正式双键和包含至少S单个杂原子组成的共轭子结构发挥了所寻求的片段的作用。分别考虑了这种类型的九种潜在片段，这些片段在杂原子的数量和/或其内部的相对位置中与另一个差异，被称为基本共轭片段。
The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution. The systems are modelled as sets of weakly-interacting formally-double bonds, where the formally-single bonds represent the interaction. Expressions for total energies and populations of basis orbitals are then derived in the form of power series with respect to two small parameters. Analysis of these series shows that conjugated substructures consisting of two connected formally-double bonds and containing at least s single heteroatom play the role of fragments being sought. Nine potential fragments of this type are considered separately that differ one from another in the number of heteroatoms and/or their relative positions inside and are called elementary conjugated fragments.
