Characterization of protonated formamide-containing clusters by infrared spectroscopy and ab initio calculations. II. Hydration of formamide in the gas phase

Journal of Physical Chemistry A

Volumn 105, Issue 39, 2001, Pages 8906-8915

  Chaudhuri, C ^a   Jiang, J C ^b   Wu, C C ^b   Wang, X ^c   Chang, H C ^c  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^c DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULES;

BIOLOGICAL MATERIALS; CATALYSIS; CHARGE TRANSFER; HYDRATION; HYDROGEN BONDS; INFRARED SPECTROSCOPY; ISOMERS; MOLECULAR STRUCTURE; PROTONS;

MOLECULAR DYNAMICS;

EID: 0035807659     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004103f     Document Type: Article

References (45)

1. For example, see: Cui, Q.; Karplus, M. J. Chem. Phys. 2000,112, 1133.
2. Wang, X.-C.; Nichols, J.; Feyereisen, M.; Gutowski, M.; Boatz, J.; Haymet, A. D. J.; Simons, J. J. Phys. Chem. 1991, 95, 10419.
3. Adamo, C; Cossi, M.; Barone, V. J. Compul. Chem. 1997, 18, 1993.
4. Guo, J.-X.; Ho, J.-J. J. Phys. Chem. A 1999, 103, 6433.
5. Rodriquez, C. F.; Cunje, A.; Shoeib, T.; Chu, I. K.; Hopkinson, A. C.; Siu, K. W. M. J. Phys. Chem. A 2000, 104, 5023.
6. Lowry, T. H.; Richardson, K. S. Mechanism and Theory in Organic Chemistry; 3rd ed.; Harper & Row: New York, 1987.
7. Laidig, K. E.; Bader, R. F. \V. J. Am. Chem. Soc. 1991,113, 6312.
8. Krug, J. P.; Popelier, P. L. A.; Bader, R. F. W. J. Phys. Chem. 1992, 96, 7604.
9. Lin, H.-Y.; Ridge, D. P.; Uggerud, E.; Vulpius, T. J. Am. Chem. Soc. 1994, 116, 2996.
10. Antoczak, S.; Ruiz-Lopez, M. F.; Rivail, J. L. J. Am. Chem. Soc. 1994, 776, 3912.
11. Casteiger, J.; Hondelmann, U.; Rose, P.; Witzenbichler, W. J. Chem. Soc., Perkin Trans. 2 1995, 193.
12. Ou, M.-C; Chu, S.-Y. J. Phys. Chem. 1995, 99, 556.
13. Tortajada, J.; Léon, E.; Mortizur, J.-P.; Luna, A.; MO, O.; Yaiiez, M. J. Phys. Chem. 1995, 99, 13890.
14. Pranata, J.; Davis, G. D. J. Phys. Chem. 1995, 99, 14340.
15. Kamitakahara, A.; Pranata, J. J. Mol Struct. 1998, 429, 61.
16. Cho, S. J.; Cui, C.; Lee, J. Y.; Park, J. K.; Suh, S. B.; Park, J.; Kim, B. H.; Kim, K. S. J. Org. Chem. 1997, 62, 4068.
17. Bakowies, D.; Kollman, P. A. J. Am. Chem. Soc. 1999, 727,5712.
18. Wu, C.-C.; Jiang, J. C.; Hahndorf, I.; Chaudhuri, C.; Lee, Y. T.; Chang, H.-C. J. Phys. Chem. A 2000, 104, 9556.
19. Fogarasi, G.; Szalay, P. G. J. Phys. Chem. A 1997, 707, 1400.
20. Perrin, C. L. Ace. Chem. Res. 1989, 22, 268.
21. Brown, R. S.; Bennet, A. J.; Slebocka-Tilk, H. Ace. Chem. Res. 1992,25,481.
22. Lovas, F. J.; Suenram, R. D.; Fraser, G. T.; Gillies, C. W.; Zozom, J. J. Chem. Phys. 1988, 88, 722.
23. Meot-Ner, M.; Speller, C. V. J. Phys. Chem. 1986, 90, 6616.
24. Wang, Y.-S.; Chana, H.-C.; Jiang, J. C.; Lin, S. H.; Lee, Y. T.; Chang, H.-C. J. Am. Chem. Soc. 1998, 720, 8777.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AI-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 9S, Revision A.5; Gaussian, Inc.: Pittsburgh, PA, 1998.
26. Jiang, J. C.; Chang, H.-C; Lee, Y. T.; Lin, S. H. J. Pliys. Client. A 1999, 103, 3123.
27. Jiang, J. C; Chang, J.-C.; Wang, B.-C; Lin, S. H.; Lee, Y. T.; Chang, H.-C. Cliem. Phys. Lett. 1998, 289, 373.
28. Detailed geometry information concerning the bond angles and lengths of all the isomers considered in text is available on the World Wide Web at http://po.iams.sinica.edu.t\v/lab/hcchang/\vcche/index.html.
29. Hunter, E. P. L.; Lias, S. G. / Plys. Cliem. Kef. Data 1998, 27, 413.
30. Chang, H.-C.; Jiang, J. C.; Hahndorf, L; Lin, S. H.; Lee, Y. T.; Chang, H.-C. J. Am. Cliem. Soc. 1999, 121, 4443.
31. Masella, M.; Rament, J. P. J. Chem. Plm. 1998, 108, 7141 and references therein.
32. Gu, Y.; Kar, f.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411 and references therein.
33. Wu, C.-C; Jianc, J. C.; Boo, D. W.; Lin, S. H.; Lee, Y. T.; Chana, H.-C. J. Chem. Phys. 2000, 112, 176.
34. Jiang, J. C.; Wang, Y.-S.; Chang, H.-C; Lin, S. H.; Lee, Y. T.; Chang, H.-C. J. Am. Client. Soc. 2000, 122, 1398.
35. Ciobanu, C. V.; Ojamäe, L.; Shavitt, I.; Singer, S. J. J. Chem. Phys. 2001, 113, 5321.
36. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995,103,150.
37. Marx, D.; Tuckerman, M. E.; Hutter, J. G.; Parrinello, M.Nanirel999,397,601.
38. Miilliken, R. S. J. Chem. Phys. 1955, 23,2833.
39. A full analysis of the potential minima and transition states is beyond the scope of this paper and will be presented elsewhere.
40. Attempts have also been made to obtain the spectra of O-protonated A'-methylformamide (NMF)-water clusters. The spectrum of H+NMF(HiO)j is in general similar to that of H+FA(H2U)3 (Figure 3), except that the free-NH stretch of the NMF hydrogen-bonded to an HjO ion core is resonant at ~3480 cm"1, in close agreement with that of the neutral AP-methylformamide isolated in the gas phase (Jones, R. L. J. Mol. Spectrosc. 1958, 2, 581).
41. Meot-Ner, M. J. Am. Chem. Soc. 1984, 106, 278.
42. Klassen, J. S.; Blades, A. f.; Kebarle, P. J. Phys. Chem. 1995, 99, 15509.
43. Rodriguez-Cruz, S. E.; Klassen, J. S.; E. R. Williams, J. Moss Spectrom. 1997, 8, 565.
44. Jarrold, M. F. Ace. Chem. Res. 1999, 32, 360.
45. Hill, R. L. In Advances in Protein Chemistry; Anfinsen, C. B.; Anson, M. L.; Edsall, J. T.; Richards, F. M., Eds.; Academic Press: New York, 1965; p. 37.