A density functional study of NBO, NICS and 14N NQR parameters of 5-methylcytosine tautomers in the gas phase

Journal of Molecular Structure: THEOCHEM

Volumn 905, Issue 1-3, 2009, Pages 101-105

  Zahedi, Ehsan ^a   Aghaie, Mehran ^b   Zare, Karim ^c,d  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c ISLAMIC AZAD UNIVERSITY   (Iran)

^d SHAHID BEHESHTI UNIVERSITY   (Iran)

Author keywords

5 Methylcytosine; 14N NQR; GIAO; NBO; NICS

Indexed keywords

EID: 67349126945     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.03.017     Document Type: Article

References (18)

1. Latosińska J.N., Latosińska M., and Koput J. J. Mol. Struct. 648 (2003) 9
2. Kwiatkowski J.S., and Leszczyński J. J. Mol. Struct. (THEOCHEM) 208 (1992) 35
3. Nowak M.J., Rostkowska H., Lapinski L., Kwiatkowski J.S., and Leszczynski J. J. Phys. Chem. 98 (1994) 2813
4. Sambrano J.R., de Souza A.R., Queralt J.J., Oliva M., and Andrés J. Chem. Phys. 264 (2001) 333
5. Scanlan M.J., and Hillier I.H. J. Am. Chem. Soc. 106 (1984) 3737
6. Lapinski L., Nowak M.J., Fulara J., Lés A., and Adamowicz L. J. Phys. Chem. 94 (1990) 6555
7. Nasseri S.M., Hadipour N.L., and Mohebbi A.R. J. Mol. Struct. (THEOCHEM) 820 (2007) 48
8. Hadipour N.L., Rafiee M.A., Javaheri M., and Mousavie M.K. Chem. Phys. Lett. 356 (2002) 445
9. M.J. Frisch et al., Gaussian 03, Revision D.01, Gaussian Inc., Wallingford CT, 2004.
10. Graybeal J.D. Molecular Spectroscopy (1988), McGraw-Hill
11. Seliger J. Nuclear Quadrupole Resonance, Theory - Encyclopedia of Spectroscopy and Spectrometry (2000), Academic Press 1672-1680
12. Tokman M., Sundholm D., Pyykkö P., and Olsen J. Chem. Phys. Lett. 265 (1997) 60
13. Cysewski P. J. Mol. Struct. (THEOCHEM) 714 (2005) 29
14. Schleyer P.V.R., Maerker C., Dransfeld A., Jiao H., and van Eikema Hommes N.J.R. J. Am. Chem. Soc. 118 (1996) 6317
15. Schleyer P.V.R., Jiao H., Goldfuss B., and Freeman P.K. Angew. Chem. Int. Ed. Engl. 34 (1995) 337
16. Badenhoop J.K., and Weinhold F. Int. J. Quantum Chem. 72 (1999) 269
17. Carpenter J.E., and Weinhold F. J. Mol. Struct. (THEOCHEM) 169 (1988) 41
18. Nigam S., Majumder C., and Kulshreshtha S.K. J. Chem. Sci. 118 (2006) 575