Alternant molecular orbitals (amo's) for some organic semiconductors: Ion radical salts from 7, 7, 8, 8‐tetracyanoquinodimethane (TCNQ) and chloranil/  para ‐phenylenediamine (PDC) charge transfer complex | Zendy

Dugay M. | Zendy; Thomas J. | Zendy

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Alternant molecular orbitals (amo's) for some organic semiconductors: Ion radical salts from 7, 7, 8, 8‐tetracyanoquinodimethane (TCNQ) and chloranil/ para ‐phenylenediamine (PDC) charge transfer complex

Author(s) -

Dugay M.,

Thomas J.

Publication year - 1975

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560090614

Subject(s) - chloranil , tetracyanoquinodimethane , organic semiconductor , semiconductor , chemistry , charge (physics) , molecular orbital , band gap , ion , ab initio , chemical physics , computational chemistry , materials science , photochemistry , molecule , optoelectronics , physics , organic chemistry , quantum mechanics

We report an attempt of ab initio computation for the ground‐state wave‐function of a few organic semiconductors (namely TCNQ salts and the PDC charge transfer complex) for which we show that electrical conduction appears to look strongly like that of a band‐gap semiconductor.

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