Isolated versus Condensed Anion Structure VII: X-ray Structure Analysis of 1,3-Propanediammonium Dibromodichlorocadmate(II), [H3N(CH2)3NH3]CdBr2Cl2, and Estimation of Stability of Five-coordinated Halide Anions,MX53-(M=Cd,Zn;X=Cl,Br) by Means of Abinitio MO Calculations

Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

Volumn 56, Issue 9-10, 2001, Pages 641-646

  Ishihara, Hideta ^a   Okajima, Toshiya ^a   Horiuchia, Keizo ^a,b   Svobodab, Ingrid ^a,c   Fuessb, Hartmut ^a,c  

^a SAGA UNIVERSITY   (Japan)

^b UNIVERSITY OF THE RYUKYUS   (Japan)

^c DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Abinitio MO Calculations; Crystal Structure; Halogenocadmate(II)

Indexed keywords

EID: 0039189815     PISSN: 09320784     EISSN: None     Source Type: Journal    
DOI: 10.1515/zna-2001-0906     Document Type: Article

References (34)

1. V. G. Krishnan and A. Weiss, J. Mol. Struct. 176, 176 (1988).
2. V. G. Krishnan, Shi-Qi Dou, H. Paulus, and Al. Weiss, Ber. Bunsenges. Phys. Chem. 95, 95 (1991).
3. V. G. Krishnan, Shi-Qi Dou, and Al. Weiss, Z. Naturforsch? 46a, 1063 (1991).
4. H. Ishihara, V. G. Krishnan, Shi-Qi Dou, and Al. Weiss, Z. Naturforsch. 49a, 213 (1994).
5. V. G. Krishnan, Shi-Qi Dou, and Al. Weiss, Z. Naturforsch. 49a, 223 (1994).
6. H. Ishihara, K. Horiuchi, Shi-Qi Dou, T. M. Gesing, J. C. Buhl, H. Paulus, I. Svoboda, and H. Fuess, Naturforsch. 54a, 528 (1999).
7. H. Ishihara, K. Horiuchi, V. G. Krishnan, I. Svoboda, and H. Fuess, Naturforsch. 55a, 390 (2000).
8. H. Ishihara, Shi-Qi Dou, K. Horiuchi, V. G. Krishnan, H. Paulus, H. Fuess, and Al. Weiss, Z. Naturforsch. 51a, 1216 (1996).
9. H. Ishihara, Shi-Qi Dou, K. Horiuchi, V. G. Krishnan, H. Paulus, H. Fuess, and Al. Weiss, Z. Naturforsch. 51a, 1027 (1996).
10. H. Ishihara, K. Horiuchi, Shi-Qi Dou, T. M. Gesing, J. C. Buhl, H. Paulus, and H. Fuess, Z. Naturforsch. 53a, 717 (1998).
11. H. Ishihara, Shi-Qi Dou, K. Horiuchi, H. Paulus, H. Fuess, and Al. Weiss, Z. Naturforsch. 52a, 550 (1997).
12. D. W. Meek and J. A. Ibers, Inorg. Chem. 9, 9 (1970).
13. W. Clegg, Acta Crystallogr. B32, 2907 (1976).
14. T. V. Long, A. W. Herlinger, E. F. Epstein, and I. Bernel, Inorg Chem. 9, 9 (1970).
15. W. E. Estea, D. Y. Jeter, J. C. Hample, and W. E. Hatfiled, Inorg. Chem. 10, 10 (1971).
16. R. D. Willet, Acta Crystallogr. B33, 1641 (1977).
17. M. Hall, M. Nunn, M. J. Begley, and B. Sowerby, J. Chem. Soc. Dalton Trans. 1986, 1231.
18. G. M. Sheldrick, SHELX86, Program for the solution of crystal structures, University of Göttingen, Germany 1986;
19. SHELX 93, Program for crystal structure determination, University of Göttingen, Germany 1993.
20. Gaussian 98, Revision A.4, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tornasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, 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. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA 1998.
21. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B37, 785 (1988);
22. A. D. Becke, Phys. Rev. A38, 3098 (1988);
23. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 157 (1989);
24. A. D. Becke, J. Chem. Phys. 98, 98 (1993);
25. A. D. Becke, J. Chem. Phys. 98, 98 (1993).
26. P. J. Hay, W. R. Wadt, J. Chem. Phys. 82, 82 (1985);
27. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985);
28. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 82 (1985).
29. The calculation of Chromium hexacarbonyl (Cr(CO)6) at LANL2DZ basis set is illustrated, see J. B. Foresman and A. E. Frish, in Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Chapter 5, pp. 104, Gaussian, Inc., Pittsburgh, PA 1996.
30. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem., 70, 70 (1992).
31. J. A. Pople, R. Krishman, H. B. Schlegel, D. Defrees, J. S. Binkley, M. J. Frisch, R. F. Whiteside, R. F. Hout, and W. J. Hehre, Int. J. Quantum Chem. Symp. 15 269 (1981).
32. [NH2 (CH3)2]2CdBr4: A. Waskowska, Z. Kristallogr? 209, 209 (1994);
33. [N(CH3)4]2CdBr4: T. Asahi, K. Hasebe, and K. Geshi, J. Phys. Soc. Japan 61, 61 (1992);
34. Cs2CdBr4 and [CH3NH3]2CdBr4: S. Altermatt, H. Arend, A. Niggli, and W. Petter, Mat. Res. Bull, 14, 14 (1979).