Structural properties and bonding nature of 3-methyl-4-phenyl-5-(2-pyridyl) -1,2,4-triazole single crystal

Materials Chemistry and Physics

Volumn 130, Issue 1-2, 2011, Pages 458-465

  Reshak, Ali Hussain ^a,b   Stys, Dalibor ^a   Auluck, S ^c   Kityk, I V ^d   Kamarudin, H ^b  

^a UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^b UNIVERSITY MALAYSIA PERLIS   (Malaysia)

^c NATIONAL PHYSICAL LABORATORY   (India)

^d CZESTOCHOWA UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Electronic structure; Organic compounds; Semiconductors

Indexed keywords

ATOMIC POSITIONS; BOND LENGTHS AND ANGLES; BONDING NATURE; BRILLOUIN ZONES; CHEMICAL BONDINGS; CONDUCTION-BAND MINIMUM; ELECTRONIC CHARGE DENSITY; EXCHANGE-CORRELATION POTENTIAL; EXPERIMENTAL DATA; FULL POTENTIAL LINEAR AUGMENTED PLANE WAVES; OPTIMIZED STRUCTURES; ORBITAL CHARACTER; PARTIAL DENSITIES; VALENCE-BAND MAXIMUMS; X-RAY DIFFRACTION DATA;

ATOMS; CHEMICAL ANALYSIS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC STRUCTURE; NITROGEN COMPOUNDS; OPTIMIZATION; SINGLE CRYSTALS; X RAY DIFFRACTION;

CRYSTAL ATOMIC STRUCTURE;

EID: 80052579635     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2011.07.009     Document Type: Article

References (33)

1. C. Liu, Z. Wang, H. Xiao, Y. Lan, X. Li, S. Wang, Jie Tang, and Z. Chen J. Chem. Crystallogr. 39 2009 881
2. L.S. Hung, and C.H. Chen Mater. Sci. Eng. R. 39 2002 143
3. T.W. Kelley, P.F. Baude, C. Gerlach, D.E. Ender, D. Muyres, M.A. Haase, D.E. Vogel, and S.D. Theiss Chem. Mater. 16 2004 4413
4. J. Zaumseil, and H. Sirringhaus Chem. Rev. 107 2007 1296
5. C.H. Chen, C.W. Tang, J. Shi, and K.P. Klubek Thin Solid Films 363 2000 327
6. H. Inomata, K. Goushi, T. Masuko, T. Konno, T. Imai, H. Sasabe, J.J. Brown, and C. Adachi Chem. Mater. 16 2004 1285
7. A. Bencini, D. Gatteschi, C. Zanchini, J.G. Haasnoot, R. Prins, and J. Reedijk J. Am. Chem. Soc. 109 1987 2926
8. P.J. Koningsbruggen, D. Gatteshi, R.A.G. Graaff, J.G. Hassnoot, J. Reedijk, and C. Zanchini Inorg. Chem. 34 1995 5175
9. N. Moliner, M.C. Munoz, P.J. Koningsbruggen, and J.A. Real Inorg. Chim. Acta 274 1998 1
10. N. Moliner, A.B. Gaspar, M.C. Munoz, V. Niel, J. Cano, and J.A. Real Inorg. Chem. 40 2001 3986
11. M.H. Klingele, and S. Brooker Coord. Chem. Rev. 241 2003 119
12. M.H. Klingele, P.D.W. Boyd, B. Moubaraki, K.S. Murray, and S. Brooker Eur. J. Inorg. Chem. 5 2005 910
13. Y. Garcia, P.J. Koningsbruggen, E. Codjovi, R. Lapouyade, O. Kahn, and L. Rabardel J. Mater. Chem. 7 1997 857
14. O. Kahn, and C.J. Martinez Science 279 1998 44
15. L.G. Lavrenova, and S.V. Larionov Russ. J. Coord. Chem. 24 1998 379
16. P.J. Koningsbruggen Top. Curr. Chem. 233 2004 123
17. G.S. Matouzenko, A. Bousseksou, S.A. Borshch, M. Perrin, S. Zein, L. Salmon, G. Molnar, and S. Lecocq Inorg. Chem. 43 2004 227
18. A.H. Reshak, D. Stys, S. Auluck, and I.V. Kityk J. Phys. Chem. B 114 2010 1815
19. Y.-D. Zhang, K.G. Jespersen, M. Kempe, J.A. Kornfield, S. Barlow, B. Kippelen, and S.R. Marder Langmuir 19 2003 6534
20. H.-Y. Wang, P.-S. Zhao, R.-Q. Li, and S.-M. Zhou Molecules 14 2009 608
21. Ali Hussain Reshak, Dalibor Stys, S. Auluck, and I.V. Kityk PCCP 12 2010 2975
22. L.Z. Xu, F.F. Jian, Y.Q. Qin, and K. Jiao Chem. Res. Chin. Univ. 20 2004 305
23. M.J. Genin, D.A. Allwine, D.J. Anderson, M.R. Barbachyn, D.E. Emmert, S.A. Garmon, D.R. Graber, K.C. Grega, J.B. Hester, D.K. Hutchinson, J. Morris, R.J. Reischer, C.W. Ford, G.E. Zurenko, J.C. Hamel, R.D. Schaadt, D. Stapert, and B.H. Yagi J. Med. Chem. 43 2000 953
24. L. Banting, P.J. Nicholls, M.A. Shaw, and H.J. Smith Recent developments in aromatase inhibition as a potential treatment of estrogen-dependent breast cancer G.P. Ellis, G.B. West, Progress in Medicinal Chemistry 26 1989 Elsevier Science Publishers, B.W. Amsterdam 253
25. Shiwu Gao Comput. Phys. Commun. 153 2003 190
26. K. Schwarz J. Solid State Chem. 176 2003 319
27. These data (CCDC-701445) can be obtained free of charge at www.ccdc.cam.ac.uk/data-request/cif, or from the Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge CB2 1EZ, UK. Fax: +44 0 1222 336033; email: data-request@ccdc.cam.ac.uk.
28. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz WIEN2 K, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties 2001 Karlheinz Schwarz, Techn. Universitat Wien, Austria ISBN 3-9501031-1-2
29. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
30. D.M. Ceperley, B.I. Ader, Phys. Rev. Lett. 45 (1980) 566; parametrized in J.P. Perdew, A. Zunger, Phys. Rev. B 8 (1973) 4822.
31. F.H. Allen, O. Kennard, D.G. Watson, L. Brammer, A.G. Orpen, and R. Taylar J. Chem. Soc. Perkin Trans. 2 1987 1 10.1039/p298700000s1
32. T. Yamasaki, N. Suzuki, and K. Motizuki J. Phys. C 20 1987 395
33. A.H. Reshak, D. Stys, S. Auluck, and I.V. Kityk PCCP 13 2011 2945