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Volumn 16, Issue 37, 2010, Pages 11340-11356

3,4-Dithiaphosphole and 3,3′,4,4′-tetrathia-1,1′- biphosphole π-conjugated systems: S makes the impact

Author keywords

Conjugation; Density functional calculations; Electro polymerization; Phospholes; Polymerization; Thiophenes

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTROPOLYMERIZATION; OXIDATION; POLYMERIZATION; SEPARATION; THIOPHENE; X RAY DIFFRACTION;

EID: 77957201034     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201001463     Document Type: Article
Times cited : (45)

References (158)
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    • The Kohn-Sham (Figure 2) and canonical (see the Supporting Information) orbital energies are different. However, the substituent-energy relationship is similar for these two types of calculations and only the Kohn-Sham data will be discussed in detail.
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    • Theoretical calculations have shown that the d orbital involvement in the LUMO is somewhat increased in the case of the sulfur derivatives with respect to their oxygen analogue, while the d-orbital contribution to the bonding (occupied orbitals) is still negligible-see the Supporting Information. Apparently, the higher lying unoccupied orbitals are somewhat more affected by the d-orbital interaction.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.