Electronic and molecular structures of polyheteroles: II. Aromaticity and quinoidicity

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volumn 45, Issue 4 A, 2006, Pages 2628-2642

  Narita, Yuki ^a   Takeda, Kyozaburo ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

electron deficiency and excess; Ab initio calculation; Aromaticity and quinoidicity; Configuration interaction; Electron correlation; Electronic structure; Molecular structure; Polyheteroles

Indexed keywords

AROMATIC COMPOUNDS; DEFORMATION; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ELECTRONS; MOLECULAR STRUCTURE; OPTICAL CORRELATION;

AB INITIO CALCULATION; AROMATICITY AND QUINOIDICITY; CONFIGURATION INTERACTION; ELECTRON CORRELATION; ELECTRON DEFICIENCY AND EXCESS; POLYHETEROLES;

ORGANIC POLYMERS;

EID: 33645688220     PISSN: 00214922     EISSN: 13474065     Source Type: Journal    
DOI: 10.1143/JJAP.45.2628     Document Type: Article

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27. A pair of bonding and antibonding states is generated for B3 in the catenated system. This pair of opposite states cancels its opposing natures strongly in larger oligomers and completely in the infinite periodic system.
28. The targeted heteroles are, however, not a pentamer but a dimer for simplicity of calculations in compliance with our available computer resources. This limitation in the oligomers becomes no hindrance in the consideration of the π electron correlation as mentioned in Appendix B.
29. 2 value, which is understood as a well-known drawback of the contamination from the higher multiplicities. In order to obtain reliable HF-level geometry and wave functions, the restricted open shell Hartree-Fock (ROHF) method is mostly used, which rules out spin contamination a priori. However, the present purpose is to elucidate the systematic tendency in the electronic and molecular structures for the nine kinds of heteroles charged positively or negatively. According to the similarity in the orbital natures for such excited states of LUMO (LUCB) and LUMO + 1 (LUCB + 1) and others, those systematic characteristics among these heteroles are well described by the present UHF treatment.