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首页> 外文期刊>Proceedings of the Arkansas Academy of Science >SCF-MO Conformational Analysis of Polycroconaine
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SCF-MO Conformational Analysis of Polycroconaine

机译：聚croconaine的SCF-MO构象分析

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摘要

Ab initio calculations at the STO-3G basis set level using GAUSSIAN 92 were conducted on the monomer unit of poly-croconaine, a conducting polymer with conductive properties similar to several metals, in order to determine the most probable conformation of the monomer. We also compared the energy difference between the highest occupied and lowest unoccupied molecular orbitals. Successive calculations were performed at dihedral angle intervals of 30° around the central bond of the monomer. Minimum energy was observed at 0° bond rotation, consistent with a theory that the polymer owes many of its conductive properties to a planar configuration in combination with extensive conjugation of the C-C double bonds in the structure.
机译：为了确定单体的最可能构象，使用高克辛92在STO-3G基集水平上从头算计算了聚丁烯可可碱（一种具有类似于几种金属的导电特性的导电聚合物）的单体单元。我们还比较了最高占据和最低未占据分子轨道之间的能量差。在单体中心键周围以30°的二面角间隔进行连续计算。在0°键旋转时观察到最小能量，这与聚合物归因于其平面结构的许多导电特性以及结构中C-C双键的广泛共轭相结合的理论相符。

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