Structural dependence of NH stretch mode frequency shifts in amide and peptide systems

Journal of Physical Chemistry A

Volumn 108, Issue 25, 2004, Pages 5438-5448

  Mirkin, Noemi G ^a   Krimm, Samuel ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLAR ELECTRIC FIELDS; FREQUENCY SHIFTS; INFRARD INTENSITIES; VIBRATIONAL ANALYSIS;

COMPUTATIONAL METHODS; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; ELECTROSTATICS; HYDROGEN; HYDROGEN BONDS; INFRARED RADIATION; NATURAL FREQUENCIES; OPTIMIZATION; VIBRATION MEASUREMENT;

NITROGEN COMPOUNDS;

EID: 3142658825     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040054l     Document Type: Article

References (25)

1. Pimentel, G. C.; McClellan, A. L. The Hydrogen Bond; W. H. Freeman and Co.: San Francisco, 1960.
2. van Duijneveldt-van de Rijdt, J. G. C. M.; van Duijneveldt, F. B.; Kanters, J. A.; Williams, D. R. J. Mol. Struct. (THEOCHEM) 1984, 109, 351-366.
3. Cheam, T. C.; Krimm, S. J. Mol. Struct. 1986, 146, 175-189.
4. Liu, S.; Dykstra, C. E. J. Phys. Chem. 1986, 90, 3097-3103.
5. Hermansson, K. J. Phys. Chem. A 2002, 106, 4695-4702.
6. Qian, W.; Krimm, S. J. Phys. Chem. A 2002, 106, 6628-6636.
7. Dinur, U. Chem. Phys. Lett. 1992, 192, 399-406.
8. Li, X.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639-9647.
9. Qian, W.; Krimm, S. J. Phys. Chem. A 2002, 106, 11663-11671.
10. Mannfors, B. E.; Mirkin, N. G.; Palmo, K.; Krimm, S. J Phys. Chem. A 2003, 107, 1825-1832.
11. Palmo, K.; Mannfors, B.; Mirkin, N. G.; Krimm, S. Biopolymers 2003, 65, 383-394.
12. Mirkin, N. G.; Krimm, S. J. Phys. Chem. A 2002, 106, 3391-3394.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; 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.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
14. Mirkin, N. G.; Krimm, S. J. Mol. Struct. (THEOCHEM) 1995, 334, 1-6.
15. Bell, B. P. Trans. Faraday Soc. 1945, 41, 293-295.
16. Schweitzer-Stenner, R.; Eker, F.; Huang, Q.; Griebenow, K.; Mroz, P. A.; Kazlowski, P. M. J. Phys. Chem. B 2002, 106, 4294-4304.
17. Greenie, Y.; Avignon, M.; Garrigou-Lagrange, C. J. Mol. Struct. 1975, 24, 293-307.
18. Mirkin, N. G.; Krimm, S. To be submitted for publication.
19. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
20. Krimm, S.; Abe, Y. Proc. Natl. Acad. Sci. U.S.A. 1972, 69, 2788-2792.
21. Moore, W. H.; Krimm, S. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 4933-4935.
22. Cheam, T. C.; Krimm, S. Chem. Phys. Lett. 1984, 107, 613-616.
23. Mirkin, N. G.; Krimm, S. J. Mol. Struct. 1991, 242, 143-160.
24. Cheam, T. C.; Krimm, S. J. Mol. Struct. (THEOCHEM) 1989, 188, 15-43.
25. Scardsdale, J. N.; Van Alsenoy, C.; Klimkowski, V. J.; Schäfer, L.; Momany, F. A. J. Am. Chem. Soc. 1983, 105, 3438-3445.