A single crystal EPR investigation on (n-Bu4n)2[Cu(dmit)2] in the antiferro-magnetically coupled host lattice (n-Bu4n)2[(dmit)Cu(tto)Cu(dmit)]: A contribution to the nature of the so-called "paramagnetic impurities";EPR-einkristall-untersuchungen an (n -Bu4n)2 [Cu(dmit)2] im antiferro-magnetisch gekoppelten Wirtsgitter (n-Bu4n)2[(dmit)Cu(tto)Cu(dmit)]: Ein Beitrag zur Aufklärung der sogenannten "paramagnetischen Verunreinigung" im wirtsgitter

Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

Volumn 54, Issue 7, 1999, Pages 832-838

  Teschmit, Grit ^a   Strauch, P ^a   Barthel, A ^b   Reinhold, J ^b   Kirmse, R ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b Universiy of Leipzig   (Germany)

Author keywords

Copper(II) complexes; DFT MO calculations; Single crystal EPR

Indexed keywords

CRYSTAL IMPURITIES; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE SPECTROSCOPY; MOLECULAR ORBITALS; PARAMAGNETIC RESONANCE; PARAMAGNETISM; SINGLE CRYSTALS;

ANTIFERRO-MAGNETICALLY COUPLED; COPPER COMPLEXES; HOST LATTICE; HYPERFINE STRUCTURE; MO CALCULATIONS; PARAMAGNETIC IMPURITY; SINGLE CRYSTAL EPR; SPIN DENSITY DISTRIBUTIONS;

COPPER COMPOUNDS;

EID: 0040113070     PISSN: 09320776     EISSN: None     Source Type: Journal    
DOI: 10.1515/znb-1999-0702     Document Type: Article

References (19)

1. A. Bencini, D. Gatteschi, C. Zanchini, O. Kahn, M. Verdaguer, M. Julve, Inorg. Chem. 25, 3181 (1986).
2. R. Vincente, J. Ribas, S. Alvarez, A. Segui, X. Salans, M. Verdaguer, Inorg. Chem. 26, 4004 (1987).
3. P. Strauch, Habilitation, Universität Leipzig (1997).
4. J. Piotraschke, A. E. Pullen, K. A. Abboud, J. R. Reynolds, Inorg. Chem. 34, 4011 (1995).
5. J. Stach, R. Kirmse, W. Dietzsch, R.-M. Olk, E. Hoyer, Inorg. Chem. 23, 4779 (1984).
6. B. R. McGarvey, Transition Metal Chemistry, Edit. R. L. Carlin, Marcel Dekker, New York, Vol. 3, 90-201 (1966).
7. L. K. White, R. L. Belford, J. Am. Chem. Soc. 98, 4428 (1976).
8. J O. Lindqvist, L. Sjölin, J. Sieler, G. Steimecke, E. Hoyer, Acta Chim. Scand. A 33, 445 (1979).
9. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
10. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37, 785 (1988).
11. P.J. Hay, W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
12. F. Herman, S. Skillman, Atomic Structure Calculations, Prentice-Hall, Englewood Cliffs, N. J. (1963).
13. J. R. Morton, K. F. Preston, J. Magn. Reson. 30, 577 (1978).
14. R. Kirmse, J. Stach, U. Abram, W. Dietzsch, R. Böttcher, M. C. M. Gribnau, C. P. Keijzers, Inorg. Chem. 23, 3333 (1984).
15. R. Böttcher, R. Kirmse, J. Stach, C. P. Keijzers, Molec. Phys. 55, 1431 (1985).
16. G. Steimecke, J. Sieler, R. Kirmse, E. Hoyer, Phosphorus and Sulfur 7, 49 (1979).
17. P. Jeroschewski, Z. Chem. 21, 412 (1981).
18. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Ochterski, G. A. Petterson, P. Y. Ayala, Q. Cui, K. Morokuma. D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslewski, J. V. Oritz, B. B. Stevanov, G. Lui, A. Lashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacom be, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh PA (1998).
19. C. Mealli, D. M. Proserpio, Computer Aided Composition of Atomic Orbitals - A Package of Programs for Molecular Orbital Analysis (PC Version 3.0 1992); J. Chem. Ed. 67, 399 (1990).