DFT study of the gas phase proton transfer in guanine assisted by water, methanol, and hydrogen peroxide

Journal of Molecular Modeling

Volumn 12, Issue 2, 2006, Pages 229-236

  Delchev, Vassil B ^a   Mikosch, Hans ^b  

^a UNIVERSITY OF PLOVDIV   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Density functional methods; Guanine; H bonding; Proton transfer

Indexed keywords

GUANINE; HYDROGEN PEROXIDE; METHANOL; WATER;

ARTICLE; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; INTERMETHOD COMPARISON; MATHEMATICAL COMPUTING; METHODOLOGY; NORMAL DISTRIBUTION; PRIORITY JOURNAL; PROTON TRANSPORT;

GASES; GUANINE; HYDROGEN BONDING; HYDROGEN PEROXIDE; METHANOL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTONS; WATER;

EID: 30644457719     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-005-0022-x     Document Type: Article

References (25)

1. Mons M, Dimicoli I, Piuzzi F, Tardivel B, Elhanine M (2002) J Phys Chem A 106:5088-5094 10.1021/jp0139742
2. Gorb L, Leszczynski J (1998) J Am Chem Soc 120:5024-5032 10.1021/ ja972017w
3. Piuzzi F, Mons M, Dimicoli I, Tardivel B, Zhao Q (2001) Q Chem Phys Lett 270:205-214
4. Nir E, Kleinermanns K, Grace L, de Vries MS (2001) J Phys Chem A 105:5106-5110 10.1021/jp0030645
5. Nir E, Janzen C, Imhof P, Kleinermanns K, de Vries MS (2001) J Chem Phys 115:4604-4611 10.1063/1.1391443
6. Delchev VB, Mikosch H (2004) Sci Res Union Sci (Plovdiv) IV:130-135
7. Podolyan Y, Gorb L, Leszczynski J (2003) Int J Mol Sci 4:410-421
8. MJ Frisch GW Trucks HB Schlegel GE Scuseria MA Robb JR Cheeseman VG Zakrzewski JA Montgomery Jr RE Stratmann JC Burant S Dapprich JM Millam AD Daniels KN Kudin MC Strain O Farkas J Tomasi V Barone M Cossi R Cammi B Mennucci C Pomelli C Adamo S Clifford J Ochterski JA Petersson PY Ayala Q Cui K Morokuma DK Malick AD Rabuck K Raghavachari JB Foresman J Cioslowskï JV Ortiz BB Stefanov G Liu A Liashenko P Piskorz I Komaromi R Gomperts RL Martin DJ Fox T Keith MA Al-Laham CY Peng A Nanayakkara G Gonzalez M Challacombe PMW Gill B Johnson W Chen MW Wong JL Andres C Gonzalez M Head-Gordon ES Replogle JA Pople 1998 Gaussian 98, A3, Revision Gaussian Inc Pittsburgh
9. Li X, Cai Z, Sevilla MD (2002) J Phys Chem A 106:9345-9351
10. Barsky D, Colvin ME (2000) J Phys Chem A 104:8570-8576 10.1021/jp001420d
11. Bauschlicher CW, Ricca A, Rosi M (2002) Chem Phys Lett 355:159-163 10.1016/S0009-2614(02)00202-6
12. Delchev VB (2002) PhD Thesis, p 19
13. Gutsev GL, Bauschlicher CW Jr (2003) Chem Phys 291:27-40 10.1016/ S0301-0104(03)00157-5
14. Delchev VB, Mikosch H, Nikolov GSt (2001) Monatsh Chem 132:339-348
15. Handy NC, Cohen AJ (2001) Mol Phys 99:403-412 10.1080/00268970010018431
16. Boys SF, Bernadi F (1970) Mol Phys 19:553-566
17. Hobza P, Zahradnik R (1989) In: Intermolecular complexes. Mir Press, Moscow, pp 36
18. Meunier A, Levy B, Bertier G (1973) Theor Chim Acta 29:49-52 10.1007/ BF00528166
19. Mayer I, Surjan PR (1992) Chem Phys Lett 191:497-499 10.1016/ 0009-2614(92)85415-7
20. Turi L, Dannenberg JJ (1993) J Phys Chem 97:2488-2490 10.1021/j100113a002
21. Simon S, Duran M, Dannenberg JJ (1999) J Phys Chem A 103:1640-1643 10.1021/jp9842188
22. Shishkin OV, Sukhanov OS, Gorb L, Leszczynski J (2002) Phys Chem Chem Phys 4:5359-5364 10.1039/b205351a
23. Chandra AK, Nguyen MT, Uchimaru T, Zeegers-Huyskens T (1999) J Phys Chem A 103:8853-8860 10.1021/jp990647+
24. Leszczynski J (1998) J Phys Chem A 102:2357-2362 10.1021/jp972950l
25. SS Shaik HB Schlegel S Wolfe 1998 Theoretical aspects of physical organic chemistry Wiley NY 18