Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution

Journal of Physical Chemistry A

Volumn 112, Issue 16, 2008, Pages 3499-3505

  Jagoda Cwiklik, Barbara ^a,b   Slavíček, Petr ^c   Cwiklik, Lukasz ^a   Nolting, Dirk ^d   Winter, Bernd ^d   Jungwirth, Pavel ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^c INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^d MAX BORN INSTITUT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CONTINUUM MECHANICS; DYNAMICS; FLUIDS; IONIZATION; IONIZATION OF GASES; IONIZATION OF LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; MOLECULAR SPECTROSCOPY; MOLECULES; OFFSHORE OIL WELL PRODUCTION; PHOTOELECTRON SPECTROSCOPY; QUANTUM CHEMISTRY; SOLUTIONS;

AB INITIO; ADIABATIC IONIZATION POTENTIALS; AMERICAN CHEMICAL SOCIETY (ACS); AQUEOUS SOLUTIONS; CATIONIC SPECIES; GAS PHASE; IMIDAZOLE (IMD); LONG RANGE; MICRO JETS; MOLECULAR DYNAMICS CALCULATIONS; NEUTRAL IMIDAZOLE; NEUTRAL SPECIES; NON EQUILIBRIUM; POLARIZABLE CONTINUUM MODEL (PCM); SOLVENT POLARIZATION; VERTICAL IONIZATION; WATER MOLECULES;

IONIZATION POTENTIAL;

IMIDAZOLE; IMIDAZOLE DERIVATIVE; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; GAS; SOLUTION AND SOLUBILITY;

GASES; IMIDAZOLES; MODELS, CHEMICAL; SOLUTIONS; SOLVENTS; WATER;

EID: 44949221228     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711476g     Document Type: Article

References (26)

1. Wishart, J. F.; Castner, E. W. J. Phys. Chem. B 2007, 111, 4639.
2. Winter, B.; Faubel, M. Chem. Rev. 2006, 106, 1176.
3. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
4. Tomasi, J.; Mennuci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
5. Mennucci, B. Theor. Chem. Ace. 2006, 116, 31.
6. Marcus, R. A. J. Chem. Phys. 1963, 39, 1734.
7. Mennucci, B.; Cammi, R.; Tomasi, J. J. Chem. Phys. 1998, 109, 2798.
8. Cossi, M.; Barone, V. J. Phys. Chem. A 2000, 104, 10614.
9. Cossi, M.; Barone, V. J. Chem. Phys. 2000, 112, 2427.
10. Caricato, M.; Ingrosso, F.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 205, 122, 154501.
11. Weber, R.; Winter, B.; Schmidt, P. M.; Widdra, W.; Hertel, I. V.; Dittmar, M.; Faubel, M. J. Phys. Chem. B 2004, 108, 4729.
12. Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530.
13. Crespo-Hernandez, C. E.; Arce, R.; Ishikawa, Y.; Gorb, L.; Leszczynski, J.; Close, D. M. J. Phys. Chem. A 2004, 108, 6373.
14. VandeVondele, J; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103.
15. Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman P. A. Amber 8; University of California: San Francisco, CA, 2004.
16. Wang, J.; Wang, W.; Kollman, P. A.; Case, D. A. J. Mol. Graphics Modell. 2006, 25, 247.
17. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
19. Lide, D. R. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1997.
20. Winter, B.; Weber, R.; Hertel, I. V.; Faubel, M.; Jungwirth, P.; Brown, E. C.; Bradforth, S. E. J. Am. Chem. Soc. 2005, 127, 7203.
21. Winter, B.; Faubel, M.; Hertel, I. V.; Pettenkofer, C.; Bradforth, S. E.; Jagoda-Cwiklik, B.; Cwiklik, L.; Jungwirth, P. J. Am. Chem. Soc. 2006, 128, 3864.
22. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, version 2006.1. http://www.molpro.net.
23. Winter, B.; Weber, R.; Widdra, W.; Dittmar, M.; Faubel, M.; Hertel, I. V. J. Phys. Chem. A 2004, 108, 2625.
24. Machado, F. B. C.; Davidson, E. R. J. Chem. Phys. 1992, 97, 1881.
25. Orlov, V. M.; Smirnovv, A. N.; Varshavsky, Y. M. Tetrahedron Lett. 1976, 48, 4377.
26. Roca-Sanjuan, D.; Rubio, M.; Merchan, M.; Serrano-Andres, L. J. Chem. Phys. 2006, 125, 084302.