Ab initio study of the energetics of molecular heteroconjugation reactions in systems modeling side chains of biomolecules

Journal of Molecular Structure: THEOCHEM

Volumn 672, Issue 1-3, 2004, Pages 183-190

  Makowski, Mariusz ^a   Chmurzyński, Lech ^a  

^a UNIVERSITY OF GDA SK   (Poland)

Author keywords

Ab initio methods; Hydrogen bonds; Molecular heteroconjugation

Indexed keywords

AB INITIO CALCULATION; ARTICLE; CALCULATION; ENERGY ABSORPTION; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR STABILITY; PROTON TRANSPORT; SOLVATION;

EID: 1242284106     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.11.022     Document Type: Article

References (24)

1. Karle I.L. J. Mol. Struct. 474:1999;103.
2. Dhkissi A., Adamowicz L., Maes G. J. Phys. Chem. A. 104:2000;2112.
3. Makowski M., Sadowski R., Augustin-Nowacka D., Chmurzyński L. J. Phys. Chem. A. 105:2001;6743.
4. Raczyńska E.D., Rudka T., Darowska M. J. Mol. Struct. (Theochem). 574:2000;221.
5. Bala P., Lesyng B., McCammon A. Chem. Phys. 180:1994;271.
6. Billeter S.R., van Gunsteren P. Comput. Phys. Commun. 107:1997;61.
7. Hammes-Schiffer S., Tully J.C. J. Chem. Phys. 101:1994;4657.
8. Tully J.C. J. Chem. Phys. 93:1990;1061.
9. Chmurzyński L., Nesterowicz M., Wawrzyniak G., Kaczmarczyk E., Warnke Z. Aust. J. Chem. 49:1996;931.
10. Makowski M., Tomaszewski R., Kozak A., Chmurzyński L. J. Phys. Chem. A. 105:2001;7381.
11. Zielińska J., Makowski M., Maj K., Liwo A., Chmurzyński L. Anal. Chim. Acta. 401:1999;317.
12. Møller C., Plesset M.S. Phys. Rev. 46:1934;618.
13. Jensen F. Introduction to Computational Chemistry. 1999;Wiley, Chichester, England. pp. 127-131.
14. Schmidt M.W., Boldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.A., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 14:1993;1347.
15. Mc Quarrie D.A. Statistical Mechanics. 1976;Harper Collins, New York. pp. 128-141.
16. Cammi R., Tomasi J. J. Comput. Chem. 16:1995;1449.
17. Tomasi J., Bonaccorsi R. Croat. Chem. Acta. 65:1992;29.
18. Tomasi J., Bonaccorsi R., Cammi R., Valle F.J.O.D. J. Mol. Struct. (Theochem). 234:1991;401.
19. Boys S.F., Bernardi F. Mol. Phys. 19:1970;553.
20. Chalasiński G., Kendall R.A., Simons J. J. Chem. Phys. 87:1987;2965.
21. Remko M., Krasnec L. Adv. Mol. Relax. Inter. Proc. 18:1980;1.
22. Chmurzyński L., Kaczmarczyk E., Liwo A. Anal. Chim. Acta. 338:1997;261.
23. Kaczmarczyk E., Maj K., Chmurzyński L. J. Chem. Thermodyn. 32:2000;901.
24. M. Makowski, L. Chmurzyński, J. Mol. Struct. (Theochem) submitted.