Nitrile groups as vibrational probes: Calculations of the C≡N infrared absorption line shape of acetonitrile in water and tetrahydrofuran

Journal of Physical Chemistry B

Volumn 112, Issue 20, 2008, Pages 6301-6303

  Lindquist, Beth A ^a   Corcelli, Steven A ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ABSORPTION SPECTROSCOPY; ACETONITRILE; CYANIDES; ENERGY ABSORPTION; INFRARED ABSORPTION; INFRARED SPECTROSCOPY; OFFSHORE OIL WELL PRODUCTION; PROTEINS; SEMICONDUCTING SILICON; SOLVENTS; SPECTROSCOPIC ANALYSIS; SPECTRUM ANALYSIS; WATER ABSORPTION;

ABSORPTION LINES; CONDENSED-PHASE; INFRARED LINE; INFRARED SPECTRUM; LOCAL ENVIRONMENTS; NITRILE GROUPS; PEAK POSITIONS; PROTEIN STRUCTURES; SPECIFIC CHARACTERISTICS; TETRA-HYDROFURAN; VIBRATIONAL FREQUENCIES;

ORGANIC SOLVENTS;

ACETONITRILE; ACETONITRILE DERIVATIVE; FURAN DERIVATIVE; TETRAHYDROFURAN; WATER;

ARTICLE; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; MOLECULAR PROBE;

ACETONITRILES; FURANS; MOLECULAR PROBES; SPECTROPHOTOMETRY, INFRARED; WATER;

EID: 48549089425     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802039e     Document Type: Article

References (42)

1. Romesberg, F. E. ChemBioChem 2003, 4, 563-571.
2. Barth, A.; Zscherp, C. Q. Rev. Biophys. 2002, 35, 369-430.
3. Schweitzer-Stenner, R. Vib. Spectrosc. 2006, 42, 98-117.
4. Bredenbeck, J.; Hamm, P. J. Chem. Phys. 2003, 119, 1569-1578.
5. Chin, J. K.; Jimenez, R.; Romesberg, F. E. J. Am. Chem. Soc. 2001, 123, 2426-2427.
6. Chin, J. K.; Jimenez, R.; Romesberg, F. E. J. Am. Chem. Soc. 2002, 124, 1856-1847.
7. Cremeens, M. E.; Fujisaki, H.; Zhang, Y.; Zimmermann, J.; Sagle, L. B.; Matsuda, S.; Dawson, P. E.; Straub, J. E.; Romesberg, F. E. J. Am. Chem. Soc. 2006, 128, 6028-6029.
8. Decatur, S. M. Acc. Chem. Res. 2006, 39, 169-175.
9. Fang, C.; Hochstrasser, R. M. J. Phys. Chem. B 2005, 109, 18652-18663.
10. Getahun, Z.; Huang, C. Y.; Wang, T.; De Leon, B.; DeGrado, W. F.; Gai, F. J. Am. Chem. Soc. 2003, 125, 405-411.
11. Huang, C. Y.; Wang, T.; Gai, F. Chem. Phys. Lett. 2003, 371, 731-738.
12. Huang, R.; Kubelka, J.; Barber-Armstrong, W.; Silva, R.; Decatur, S. M.; Keiderling, T. A. J. Am. Chem. Soc. 2004, 126, 2346-2354.
13. Kinnaman, C. S.; Cremeens, M. E.; Romesberg, F. E.; Corcelli, S. A. J. Am. Chem. Soc. 2006, 128, 13334-13335.
14. Mukherjee, P.; Kass, I.; Arkin, I.; Zanni, M. T. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 3528-3533.
15. Sagle, L. B.; Zimmermann, J.; Dawson, P. E.; Romesberg, F. E. J. Am. Chem. Soc. 2004, 126, 3384-3385.
16. Schultz, K. C.; Supekova, L.; Ryu, Y. H.; Xie, J. M.; Perera, R.; Schultz, P. G. J. Am. Chem. Soc. 2006, 128, 13984-13985.
17. Suydam, I. T.; Boxer, S. G. Biochemistry 2003, 42, 12050-12055.
18. Suydam, I. T.; Snow, C. D.; Pande, V. S.; Boxer, S. G. Science 2006, 313, 200-204.
19. Yoshikawa, S.; Okeeffe, D. H.; Caughey, W. S. J. Biol. Chem. 1985, 260, 3518-3528.
20. Krummel, A. T.; Zanni, M. T. J. Phys. Chem. B 2006, 110, 13991-14000.
21. Eaton, G.; Penanunez, A. S.; Symons, M. C. R. J. Chem. Soc., Faraday Trans. 1988, 84, 2181-2193.
22. Fawcett, W. R.; Liu, G. J.; Kessler, T. E. J. Phys. Chem. 1993, 97, 9293-9298.
23. Nyquist, R. A. Appl. Spectrosc. 1990, 44, 1405-1407.
24. Pace, E. L.; Noe, L. J. J. Chem. Phys. 1968, 49, 5317-5325.
25. Reimers, J. R.; Hall, L. E. J. Am. Chem. Soc. 1999, 121, 3730-3744.
26. Anderson, P. W. J. Phys. Soc. Jpn. 1954, 9, 316-339.
27. Kubo, R. J. Phys. Soc. Jpn. 1954, 9, 935-944.
28. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: New York, 1995.
29. Saven, J. G.; Skinner, J. L. J. Chem. Phys. 1993, 99, 4391-4402.
30. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. J. Chem. Phys. 2005, 123, 044513.
31. Stephens, M. D.; Saven, J. G.; Skinner, J. L. J. Chem. Phys. 1997, 106, 2129-2144.
32. Williams, R. B.; Loring, R. F. J. Chem. Phys. 2000, 113, 10651-10662.
33. Li, S. Z.; Schmidt, J. R.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2006, 124, 204110.
34. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209-220.
35. Goldberg, D. E. Genetic Algorithms in Search, Optimization, and Machine Learning; Addison-Wesley: Reading, MA, 1989.
36. Bohm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347-360.
37. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271.
38. Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2004, 120, 8107-8117.
39. Chandrasekhar, J.; Jorgensen, W. L. J. Chem. Phys. 1982, 77, 5073-5079.
40. Gai, F. University of Pennsylvania, PA. Personal communication, 2007.
41. Kim, Y. S.; Hochstrasser, R. M. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 11185-11190.
42. Kim, Y. S.; Hochstrasser, R. M. J. Phys. Chem. B 2006, 110, 8531-8534.