Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative

Journal of Chemical Physics

Volumn 128, Issue 16, 2008, Pages

  Boczar, Marek ^a   Kwiendacz, Jacek ^a   Wójcik, Marek J ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

DERIVATIVES; EXCITED STATES; HARMONIC ANALYSIS; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; RAMAN SCATTERING; STRETCHING;

ANHARMONIC COUPLING; ANHARMONICITY; DEUTERATION; THEORETICAL SIMULATION;

CRYSTAL STRUCTURE;

1 METHYLURACIL; 1-METHYLURACIL; DEUTERIUM; DRUG DERIVATIVE; HYDROGEN; URACIL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; METHODOLOGY;

COMPUTER SIMULATION; CRYSTALLIZATION; DEUTERIUM; HYDROGEN; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; SPECTROPHOTOMETRY, INFRARED; URACIL;

EID: 42949093077     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2906125     Document Type: Article

References (25)

1. Y. Maŕchal and A. Witkowski, J. Chem. Phys. 48, 3697 (1968).
2. M. J. Wójcik, Int. J. Quantum Chem. 10, 747 (1976).
3. A. Witkowski and M. J. Wójcik, Chem. Phys. 1, 9 (1973).
4. M. J. Wójcik, Mol. Phys. 36, 1757 (1978).
5. M. J. Wójcik and P. Piskorz, J. Mol. Struct.: THEOCHEM 332, 217 (1995).
6. M. Boczar, M. J. Wójcik, K. Szczeponek, D. Jamróz, and S. Ikeda, Int. J. Quantum Chem. 90, 689 (2002).
7. M. Boczar, M. J. Wójcik, K. Szczeponek, D. Jamróz, A. Zieba, and B. Kawaek, Chem. Phys. 286, 63 (2003).
8. M. Boczar, K. Szczeponek, M. J. Wójcik and C. Paluszkiewicz, J. Mol. Struct. 700, 39 (2004).
9. P. Blaise, M. J. Wójcik, and O. Henri-Rousseau, J. Chem. Phys. 122, 064306 (2005).
10. M. Boczar,. Boda, and M. J. Wójcik, J. Chem. Phys. 124, 084306 (2006).
11. M. Boczar,. Boda, and M. J. Wójcik, J. Chem. Phys. 125, 084709 (2006).
12. M. Boczar,. Boda, and M. J. Wójcik, J. Chem. Phys. 127, 084307 (2007).
13. C. Sandorfy, J. Mol. Struct. 790, 50 (2006).
14. M. J. Nowak, L. apiński, D. C. Bieńko, and D. Michalska, Spectrochim. Acta, Part A 53, 855 (1997).
15. B. Morzyk-Ociepa and D. Michalska, Spectrochim. Acta, Part A 59, 1247 (2003).
16. P. M. Él'kin, M. A. Érman, and O. V. Pulin, J. Appl. Spectrosc. 73, 485 (2006).
17. D. W. Green, F. S. Mathews, and A. Rich, J. Biol. Chem. 273, 3573 (1962).
18. R. K. McMullan and B. M. Craven, Acta Crystallogr., Sect. B: Struct. Sci. 45, 270 (1989).
19. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.01, Gaussian Inc., Wallingford, CT, 2004.
20. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
21. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 45, 13244 (1992).
22. R. L. Fulton and M. Gouterman, J. Chem. Phys. 35, 1059 (1961).
23. O. Henri-Rousseau and D. Chamma, Chem. Phys. 229, 37 (1998).
24. O. Henri-Rousseau and P. Blaise, Adv. Chem. Phys. 103, 1 (1998).
25. A. M. Yaremko, H. Ratajczak, J. Baran, A. J. Barnes, E. V. Mozdor, and B. Silvi, Chem. Phys. 306, 57 (2004).