Periphery-Hydrogenating Effects on the Unordinary 14 w-Electron Delocalized Circuits and Related Electronic Properties of Subporphyrazine Analogs： A Density Functional Theory Investigation  

作　　者：赵鲁阳 齐冬冬 蔡雪 姜建壮 

机构地区：[1]Beijing Key Laboratory Jor Science and Application of Functional Molecular and Crystalline Materials,Department of Chemistry,University for Science and Technology Beijing,Beijing 100083,China [2]Department of Chemistry,Mudanjiang Normal College,Mudanjiang,Heilongjiang 157012,China

出　　处：《Chinese Journal of Chemistry》2012年第9期2126-2130,共5页中国化学（英文版）

摘　　要：Density functional theory method was employed to investigate the electronic properties of two series of sub- porphyrazine and subphthalocyanine derivatives, namely SubPz, SubPz-1H, SubPz-2H, SubPz-3H, SubPc, SubPc-1H, SubPc-2H, and SubPc-3H. Calculated results show that peripheral hydrogenation essentially changes the delocalized pattern from the common π14^14 to limited π13^14 or π12^14 for SubPz series, and substantially weakens the aromaticity for both SubPz and SubPc compounds. The unordinary delocalized circuit owns an unstable energy level, and thus gives rise to a notable transformation of geometric configuration, frontier molecular orbital topology, and absorption spectral bands.Density functional theory method was employed to investigate the electronic properties of two series of sub- porphyrazine and subphthalocyanine derivatives, namely SubPz, SubPz-1H, SubPz-2H, SubPz-3H, SubPc, SubPc-1H, SubPc-2H, and SubPc-3H. Calculated results show that peripheral hydrogenation essentially changes the delocalized pattern from the common π14^14 to limited π13^14 or π12^14 for SubPz series, and substantially weakens the aromaticity for both SubPz and SubPc compounds. The unordinary delocalized circuit owns an unstable energy level, and thus gives rise to a notable transformation of geometric configuration, frontier molecular orbital topology, and absorption spectral bands.

关 键 词：subporphyrazine SUBPHTHALOCYANINE AROMATICITY delocalized circuit density functional theory 

分 类 号：O613.4[理学—无机化学] TB383[理学—化学]