Investigation of the nature of the unpaired electron states in the organic semiconductor N-methyl-N-ethylmorpholinium-tetracyanoquinodimethane

M. J. Rice, V. M. Yartsev, Claus Schelde Jacobsen

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The nature of the unpaired electron states in the dimerized phase of the crystalline organic semiconductor N-methyl-N-ethylmorpholinium-tetracyanoquinodimethane [MEM(TCNQ)2] is investigated by the combined means of polarized-optical-reflectance measurements and microscopic theoretical analysis. It is found that each unpaired electron is localized on a dimeric TCNQ unit, and it is demonstrated that the two-site molecular orbital (MO) which accommodates the unpaired electron involves internal molecular distortion of the dimeric unit. Experimental values are deduced for the intradimer π MO hopping integral, the TCNQ monomer ag molecular-vibration frequencies and linear-electron-molecular-vibration coupling constants, and the difference in energy of the slightly nonequivalent TCNQ monomer π MO's. The dimer charge oscillation associated with the extremely weak coupling of the unpaired electron to the high-frequency ag C-H stretch mode of the TCNQ molecule is observed for the first time.
Original languageEnglish
JournalPhysical Review B
Issue number8
Pages (from-to)3437-3446
Publication statusPublished - 1980

Bibliographical note

Copyright (1980) by the American Physical Society.


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