XRD studies, vibrational spectra, andmolecular structure of 1h-imidazo [4,5-b]pyridine based on DFT quantum chemical calculations

Journal of Raman Spectroscopy

Volumn 41, Issue 9, 2010, Pages 1021-1029

  Dyminska L ^a   Gagor A ^b   Maczka M ^b   Weglinskia Z ^a   Hanuzaa, J ^a,b  

^a WROCLAW UNIVERSITY OF ECONOMICS   (Poland)

^b INSTITUTE OF LOW TEMPERATURE AND STRUCTURE RESEARCH   (Poland)

Author keywords

Crystal and molecular structure; Imidazopyridine; Infrared and Raman spectra; N h...n; Quantum chemical calculations

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; TEMPERATURE DISTRIBUTION; X RAY DIFFRACTION;

CRYSTAL AND MOLECULAR STRUCTURE; DENSITY-FUNCTIONAL-THEORY; IMIDAZOPYRIDINES; INFRARED AND RAMAN SPECTRA; N-H...N; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL CALCULATION; STRUCTURE PROPERTY; VIBRATIONAL PROPERTIES; X-RAY DIFFRACTION STUDIES;

PYRIDINE;

EID: 77957362133     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.2552     Document Type: Article

References (40)

1. G. Cristalli, R. Volpini, Med. Chem. 2003, 3, 355.
2. D. Salvatori, R. Volpini, S. Vincenzetti, A. Vita, S. Costanzi, C. Lambertucci, G. Cristalli, S. Vittori, Bioorg. Med. Chem. 2002, 10, 2973.
3. G. Cristalli, S. Costanzi, C. Lambertucci, G. Lupidi, S. Vittori, R. Volpini, E. Camaioni, Med. Res. Rev. 2001, 21, 105.
4. L. L. Bennett Jr, D. Smithers, L.M. Rose, D. J. Adamson, R. W. Brockman, Biochem. Pharmacol. 1984, 33, 261.
5. G. Cristalli, S. Vittori, A. Eleuteri, M. Grifantini, R. Volpini, G. Lupidi, L. Capolongo, E. Pesenti, J.Med. Chem. 1991, 34, 2226.
6. A. M. Bergman, G. Cristalli, S. Vittori, J. Wang, S. Eriksson, G. J. Peters, Nucleosides Nucleotides 1999, 18, 897.
7. M. Kimoto, K. Moriyama, S. Yokoyama, I. Hirao, Bioorg. Med. Chem. Lett. 2007, 17, 5582.
8. R. F. Service, Science 2000, 289, 232.
9. J. Lorenc, L. Dymińska, Z. Talik, J. Hanuza, M. M1czka, A. Waokowska, L. Macalik, J. Raman Spectrosc. 2008, 39, 1.
10. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 41, 785.
11. D. Becke, J. Chem. Phys. 1993, 98, 5648.
12. R. G. Parr, W. Yang, Density-functional Theory of Atoms and Molecules, Oxford University Press: New York, 1989.
13. R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724.
14. W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257.
15. P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
16. P. C. Hariharan, J. A. Pople, Mol. Phys. 1974, 27, 209.
17. M. S. Gordon, Chem. Phys. Lett. 1980, 76, 163.
18. R. C. Binning Jr, L. A. Curtis, J. Comput. Chem. 1990, 11, 1206.
19. M. J. Frish, J. A. People, J. S. Binkley, J. Chem Phys. 1984, 80, 3265.
20. 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. Tomasi, 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, A. G. Baboul, 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, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, GAUSSIAN 98, Rev A. 9 programme, Gaussian, Inc., Pittsburgh, 1998.
21. A. P. Scott, L. Radom, J. Phys. Chem. 1996, 100, 16502.
22. M. A. Palafox, V. K. Rostogi, Spectrochim. Acta, Part A 2002, 58, 411.
23. D. Michalska, RAINT (Raman Intensities), a Computer Program for CalculationofRaman Intensities from the Gaussian Outputs, Wroc3aw University of Technology:Wroc3aw, 2002.
24. D. Michalska, R. Wysokiński, Chem. Phys. Lett. 2005, 403, 211, and references cited therein.
25. M. M. Szczȩśoniak, B. Maolanka, Ani Mol computer program: infrared and Raman spectroscopy teaching and research tool, version 3.21, 1995-1997.
26. H. Rostkowska, Ldie;apiński L.M. J. Nowak, Vibr. Spectr. 2009, 49, 43 (M. Nowak, L.Ldie;apiński, BALGA computer program for PED calculations).
27. Oxford Diffraction, CrysAlisCCD and CrysAlisRED, Including ABSPACK. Oxford Diffraction Ltd: Abingdon, Oxford, England, 2007.
28. G. M. Sheldrick, Acta Crystallogr., Sect. A 2008, 64, 112.
29. CCDC 742833 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk\data request\cif, or by emailing data request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB2 1EZ, UK; fax: +44 12 23 336033
30. M. L. G̈ówka, D. Martynowski, K. Kozowska, J. Mol. Struct. 1999, 474, 81.
31. C. Perchard, A. Novak, J. Chem. Phys. 1968, 48, 3079.
32. N. Sheppard, in Hydrogen Bonding (Ed.: D. Hadzi), Pergamon Press: London, 1959, p 85.
33. G. C. Pimentel, A. L. McClellan, The Hydrogen Bond (Ed.: W. H. Freeman and coeditors) San Francisco, 1960, p 102.
34. V. M. Chulanovski, S. D. Simona, Dokl. Akad. Nauk, SSSR 1949, 68, 1033.
35. T. R. Hart, R. L. Aggarwal, B. Lax, Phys. Rev. B 1970, 1, 638.
36. A. Scalabrin, S. P. S. Porto, H. Vargas, C. A. S. Lima, L. C. M. Miranda, Solid State Commun. 1977, 24, 291.
37. M. Balkanski, R. F. Wallis, E. Haro, Phys. Rev. B 1983, 28, 1928.
38. J. B. Cui, K. Amtmann, J. Ristein, L. Ley, J. Appl. Phys. 1998, 3, 7929.
39. M. S. Liu, L. A. Bursill, S. Prawer, K.W. Nugent, App. Phys. Lett. 1999, 74, 3125.
40. T. Matsuo, O. Yamamuro, A. Inaba, M. Ohama, T. Mochida, T. Sugawara, Ferroelectrics 2007, 347, 101.