Crystal and molecular structure of 2-amino-5-chloropyridinium hydrogen selenate - Its IR and Raman spectra, DFT calculations and physicochemical properties

Journal of Raman Spectroscopy

Volumn 39, Issue 7, 2008, Pages 863-872

  Lorenc, J ^a   Bryndal, I ^a,b   Marchewka, M ^c   Kucharska, E ^a   Lis, T ^b   Hanuza, J ^a,c  

^a WROCLAW UNIVERSITY OF ECONOMICS   (Poland)

^b UNIVERSITY OF WROC AW   (Poland)

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

Author keywords

DFT chemical quantum calculations; Molecular structure; Pyridinium hydrogen selenate; Vibrational spectra

Indexed keywords

ATOMS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; SELENIUM COMPOUNDS; SINGLE CRYSTALS; VIBRATIONAL SPECTRA; X RAY CRYSTALLOGRAPHY;

CRYSTAL AND MOLECULAR STRUCTURE; DFT CALCULATION; DFT CHEMICAL QUANTUM CALCULATIONS; INORGANIC SALTS; IR AND RAMAN SPECTRA; ORGANIC/INORGANIC; PHYSICOCHEMICAL PROPERTY; PYRIDINIA HYDROGEN SELENATE; PYRIDINIUM; SYNTHESISED;

HYDROGEN;

EID: 51549097225     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.1925     Document Type: Article

References (55)

1. Desiraju GR. Crystal Engineering: The Design of Organic Solids, vol. 54. Elsevier: New York, Amsterdam, 1989.
2. Lehn JM. Angew. Chem. Int. Ed. Engl. 1990; 29: 1304.
3. MacDonald JC, Whitesides GM. Chem. Rev. 1994; 94: 2383.
4. Aakeröy CB. Acta Crystallogr., Sect. B 1997; 53: 569.
5. Desiraju GR. Angew. Chem. Int. Ed. Engl. 1995; 34: 2311.
6. Steiner T. Angew. Chem. Int. Ed. Engl. 2002; 41: 48.
7. Czarnecki P, Nawrocik W, Paja̧k Z, Wa̧sicki J. Phys. Rev. B 1994; 49: 1511.
8. Czarnecki P, Nawrocik W, Paja̧k Z, Wa̧sicki J. J. Phys.: Condens. Matter 1994; 64: 955.
9. Wa̧sicki J, Czarnecki P, Paja̧k Z, Nawrocik W, Szczepański W. J. Chem. Phys. 1997; 107: 576.
10. Paja̧k Z, Połomska M, Wolak J. Solid State Commun. 2001; 119: 137.
11. Aakerocombining double acute accenty CB, Seddon KR. Chem. Soc. Rev. 1992; 22: 397.
12. Ballabh A, Trivedi DR, Dastidar P, Suresh E. Cryst. Eng. Commun 2002; 4: 135 and references therein.
13. Oxford Diffraction Ltd. CrysAlis CCD and CrysAlis RED Version 1.171. Oxford Diffraction Poland: Wrocław, Poland, 1995-2003.
14. Sheldrick GM. SHELXS-97. Program for the Solution of Crystal Structures. University of Göttingen: Germany, 1997.
15. Sheldrick GM. SHELXL-97. Program for the Refinement of Crystal Structures. University of Göttingen: Germany, 1997.
16. Lee C, Yang W, Parr RG. Phys. Rev. B 1988; 41: 785.
17. Becke D. J. Chem. Phys. 1993; 98: 5648.
18. Parr RG, Yang W. Density-functional Theory of Atoms and Molecules. Oxford University Press: New York, 1989.
19. Ditchfield R, Hehre WJ, Pople JA. J. Chem. Phys. 1971; 54: 724.
20. Hehre WJ, Ditchfield R, Pople JA. J. Chem. Phys. 1972; 56: 2257.
21. Hariharan PC, Pople JA. Theor. Chim. Acta 1973; 28: 213.
22. Hariharan PC, Pople JA. Mol. Phys. 1974; 27: 209.
23. Gordon MS. Chem. Phys. Lett. 1980; 76: 163.
24. Binning RC Jr, Curtis LA. J. Comput. Chem. 1990; 11: 1206.
25. Frish MJ, People JA, Binkley JS. J. Chem. Phys. 1984; 80: 3265.
26. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Roplogle ES, Pople JA. GAUSSIAN 98, Revision A.9, Programme. Gaussian: Pittsburgh, 1998.
27. Szcza̧eśniak MM, Maślanka B. AniMol Computer Program: Infrared and Raman spectroscopy Teaching Tool, Private written (not commercially available).
28. Nowak M, Łapiński L. BALGA Computer Program for PED Calculations, Private written (not commercially available).
29. Kvick A, Thomas R, Koetzle TF. Acta Crystallogr., Sect. B 1976; 32: 224.
30. Akriche S, Rzaigui M. Acta Crystallogr., Sect. E 2005; 61: 2607.
31. Woodward FM, Albrecht AS, Wynn CM, Landee CP, Tumbull MM. Phys. Rev. B: Condens. Matter 2002; 65: 144412.
32. Bernstein J, Davis RE, Shimoni L, Chang NL. Angew. Chem. Int. Ed. Engl. 1995; 34: 1555.
33. Ouslati A, Rayes A, Ben Nasr C, Rzaigui M. Z. Kristallogr. - New Cryst. Struct. 2005; 220: 105.
34. Sasaki K, Kawano I, Aida K. J. Inorg. Nucl. Chem. 1981; 43: 485.
35. Sanyal NK, Srivastava SI, Devi A. Indian J. Pure Appl. Phys. 1983; 21: 56.
36. Sundaraganesan N, Ilakiamani S, Anand B, Saleem H, Dominic Joshua B. Spectrochim. Acta, Part A 2006; 64: 586.
37. Ajito K, Takahashi M, Ro M. Chem. Phys. Lett. 1989; 158: 193.
38. Cook D. Can. J. Chem. 1961; 39.
39. Krishnakumar V, Dheivamalar S, Xavier RJ, Balachandran V. Spectrochim. Acta, Part A 2006; 65: 147.
40. Bakiler M, Maslov IV, Akyiiz S. J. Mol. Struct. 1999; 475: 83.
41. Versanyi G. Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, vol. 1-2. Academic Press, Adam Hilger: Budapest, New York, London, 1974.
42. Socrates G. Infrared and Raman Characteristic Group Frequencies (3rd edn). John Wiley & Sons, Chichester, 2001 and references therein.
43. Zierkiewicz W, Michalska D, Zeegers-Huyskens T. J. Phys. Chem. A 2000; 104: 11685.
44. Mooney EF. Spectrochim. Acta 1963; 19: 877.
45. Mooney EF. Spectrochim. Acta 1964; 20: 1021.
46. Wilberg KB, Walters VA, Wong KN, Colson SD. J. Phys. Chem. 1984; 88: 6067.
47. Partal Urena F, Fernandez Gomez M, Lopez Gonzales JJ, Martinez Torres E. Spectrochim. Acta, Part A 2003; 59: 2815.
48. Drozd M, Baran J, Pietraszko A. Spectrochim. Acta, Part A 2005; 61: 2775.
49. Drozd M, Baran J. Spectrochim. Acta, Part A 2005; 61: 2953.
50. Drozd M, Baran J, Ratajczak H. Spectrochim. Acta, Part A 2006; 63: 646.
51. Vinogradov SN, Linnell RH. Hydrogen Bonding. Van Nostrand Reinhold Company: New York, 1971.
52. Novak A. Struct. Bond. 1974; 18: 177.
53. Schuster P, Zundel G, Sandorfy C. The Hydrogen Bond Recent Developments in Theory and Experiments. North-Holland: Amsterdam, New York, Oxford, 1976.
54. Jalviste E, Treshchalov A. Chem. Phys. 1993; 172: 325.
55. Jeffrey GA. An Introduction to Hydrogen Bonding. Oxford University Press, Oxford: 1997.