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studies on tmpdtcnb; a donor-acceptor with room temperature paramagnetism and n-π interaction？研究tmpdtcnb;.pdf

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studies on tmpdtcnb; a donor-acceptor with room temperature paramagnetism and n-π interaction？研究tmpdtcnb;

Molecules 2004, 9, 808-814 molecules ISSN 1420-3049 Studies on TMPD:TCNB; a Donor-Acceptor with Room Temperature Paramagnetism and n-π Interaction† Prasanna S. Ghalsasi 1,*, Brant Cage 2 and J. L. Yarger 1 1 Department of Chemistry, University of Wyoming, Laramie , Wyoming 82071, USA. Tel.: (+1) 307- 766-4317, Fax: (+1) 307-766-2807 2 National Institute of Standards and Technology, 325 Broadway, Boulder CO, 80305, USA. * Author to whom correspondence should be addressed; e-mail: prasanna@. † Contribution of NIST not subject to copyright. Received: 1 June 2004 / Accepted: 3 August 2004 / Published: 31 August 2004 Abstract: A donor-acceptor compound based on N,N,N ′,N ′-tetramethyl-p -phenylene- diamine and 1,2,4,5-tetracyanobenzene (TMPD:TCNB) has been synthesized. The crystal structure of the black 1:1 complex formed between TMPD and TCNB has been determined by single crystal X-ray diffraction at room temperature. The compound crystallizes in the triclinic space group P-1 with cell dimensions: a = 7.4986(15) Å, b = 7.6772(11) Å, c = 8.0764(15) Å, α = 78.822(12)°, β = 83.3779(19)°, γ = 86.289(17)°. TMPD and TCNB molecules are stacked alternately in infinite columns along the a-axis. The structure does not seem to show the usual π-π interaction between the two aromatic rings, but indicates an n-π interaction localized between the nitrogen atoms of the donor and the cyano groups of the acceptor. Keywords: Donor-Acceptor, Charge transfer complex, magnetism. Introduction The search for purely organic molecular magnets, with