Experimental evidence of O-H-S hydrogen bonding in supersonic jet

Journal of Chemical Physics

Volumn 129, Issue 18, 2008, Pages

  Biswal, Himansu S ^a   Chakraborty, Shamik ^a   Wategaonkar, Sanjay ^a  

^a TATA INSTITUTE OF FUNDAMENTAL RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; FLOW INTERACTIONS; HYDROGEN; HYDROGEN SULFIDE; MONOMERS; NONMETALS; PHENOLS; PHOTOIONIZATION; SULFUR;

BAND ORIGINS; BOND ACCEPTORS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC TRANSITIONS; EXPERIMENTAL EVIDENCES; HYDROGEN BOND DONORS; HYDROGEN BONDING INTERACTIONS; HYDROGEN BONDINGS; HYDROGEN-BONDED COMPLEXES; ION DEPLETIONS; IR SPECTRUM; NATURAL BOND ORBITALS; OH GROUPS; RED SHIFTS; REDSHIFTED; RESONANTLY ENHANCED MULTIPHOTON IONIZATIONS; SIMPLE MODELS; STABLE STRUCTURES; STRETCHING FREQUENCIES; SUPERSONIC JETS;

HYDROGEN BONDS;

CRESOL; HYDROGEN; METHIONINE; NAPHTHOL DERIVATIVE; OXYGEN; SULFUR; TYROSINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; PROTEIN BINDING; THERMODYNAMICS;

COMPUTER SIMULATION; CRESOLS; HYDROGEN; HYDROGEN BONDING; METHIONINE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NAPHTHOLS; OXYGEN; PROTEIN BINDING; SULFUR; THERMODYNAMICS; TYROSINE;

EID: 56349153123     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3012569     Document Type: Article

References (38)

1. G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Berlin, 1991); G. A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997); S. Scheiner, Hydrogen Bonding: A Theoretical Perspective (Oxford University Press, New York, 1997); G. R. Desiraju and T. Steiner, The Weak Hydrogen Bond in Structural Chemistry and Biology (Oxford University Press, New York, 1999); G. Chalasinski and M. M. Szczesniak, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr990048z 100, 4227 (2000); Hydrogen Bonding: New Insights, 1st ed., edited by, J. Grabowski, (Springer, New York, 2006); P. Hobza, R. Zahradnik, and K. Muller-Dethlefs, Collect. Czech. Chem. Commun. 0010-0765 10.1135/cccc20060443 71, 443 (2006); J. Cerny and P. Hobza, Phys. Chem. Chem. Phys. 9, 529 (2007). 1463-9076
2. G. R. Desiraju, Acc. Chem. Res. 0001-4842 10.1021/ar010054t 35, 565 (2002).
3. L. J. Pauling, J. Am. Chem. Soc. 0002-7863 10.1021/ja01348a011 54, 3570 (1932); L. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, 1960).
4. F. H. Allen, C. M. Bird, R. S. Rowland, and P. R. Raithby, Acta Crystallogr., Sect. B: Struct. Sci. 0108-7681 10.1107/S0108768197002644 53, 696 (1997).
5. T. Schaefer, S. R. Salman, T. A. Wildman, and P. D. Clark, Can. J. Chem. 0008-4042 10.1139/v82-053 60, 342 (1982); J. A. Platts, S. T. Howard, and B. R. F. Bracke, J. Am. Chem. Soc. 0002-7863 10.1021/ja952871s 118, 2726 (1996).
6. K. S. C. Reid, P. F. Lindley, and J. M. Thornton, FEBS Lett. 0014-5793 10.1016/0014-5793(85)81285-0 190, 209 (1985); D. Pal and P. Chakrabarti, J. Biomol. Struct. Dyn. 15, 1059 (1998) 0739-1102; R. J. Zauhar, C. L. Colbert, R. S. Morgan, and W. Welsh, Biopolymers 0006-3525 10.1002/(SICI)1097-0282(200003) 53:3<233::AID-BIP3>3.0.CO;2-4 53, 233 (2000); M. K. Krepps, S. Parkin, and D. A. Atwood, Cryst. Growth Des. 1, 291 (2001) 1528-7483; D. Pal and P. Chakrabarti, J. Biomol. Struct. Dyn. 19, 115 (2001) 0739-1102; T. W. Hambley, D. E. Hibbs, P. Turner, S. T. Howard, and M. B. Hursthouse, J. Chem. Soc., Perkin Trans. 2 0300-9580 2002, 235; M. Iwaoka, S. Takemoto, M. Okada, and S. Tomoda, Bull. Chem. Soc. Jpn. 0009-2673 10.1246/bcsj.75.1611 75, 1611 (2002); J. Valdes-Martinez, S. Hernandez-Ortega, M. Rubio, D. T. Li, J. K. Swearingen, W. Kaminsky, D. R. Kelman, and D. X. J. West, J. Chem. Cryst. 1074-1542 10.1023/B:JOCC.0000042022.16392.99 34, 533 (2004); A. L. Ringer, A. Senenko, and C. D. Sherrill, Protein Sci.
7. J. Pranata, Bioorg. Chem. 25, 213 (1997) 0045-2068; E. M. Cabaleiro-Lago and J. Rodriguez-Otero, J. Phys. Chem. A 1089-5639 10.1021/jp021001b 106, 7440 (2002); M. Wierzejewska and M. Saldyka, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2004.04.101 391, 143 (2004); M. Wierzejewska and M. Saldyka, J. Mol. Struct. 786, 33 (2006) 0022-2860; J. M. Hermida-Ramon, E. M. Cabaleiro-Lago, and J. Rodriguez-Otero, Chem. Phys. 122, 204315 (2005) 0301-0104; A. Vila and R. A. Mosquera, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20853 106, 928 (2006).
8. G. Maes, J. Mol. Spectrosc. 114, 289 (1985) 0022-2852; G. Maes and M. Graindourze, J. Mol. Spectrosc. 113, 410 (1985) 0022-2852; L. Andrews, R. T. Arlinghaus, and R. D. Hunt, Inorg. Chem. 25, 3205 (1986) 0020-1669; A. J. Barnes and M. P. Wright, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/0166-1280(86) 80044-6 135, 21 (1986); M. L. H. Jeng and B. S. Ault, J. Phys. Chem. 0022-3654 10.1021/j100367a024 94, 1323 (1990); S. Li and Y. S. Li, Spectrochim. Acta, Part A 47, 201 (1991) 1386-1425; H. Yoshida, T. Harada, T. Murase, K. Ohno, and H. Matsuura, J. Phys. Chem. A 101, 1731 (1997) 1089-5639; M. Wierzejewska, Vib. Spectrosc. 0924-2031 10.1016/S0924-2031(00)00069-2 23, 253 (2000); M. Wierzejewska, J. Mol. Struct. 520, 199 (2000). 0022-2860
9. E. Arunan, T. Emilsson, H. S. Gutowsky, G. T. Fraser, G. de Oliveira, and C. E. Dykstra, J. Chem. Phys. 0021-9606 10.1063/1.1518999 117, 9766 (2002).
10. L. H. Xu, Q. Liu, R. D. Suenram, F. J. Lovas, A. R. H. Walker, J. O. Jensen, and A. C. Samuels, J. Mol. Spectrosc. 228, 243 (2004). 0022-2852
11. R. Takahashi and T. Noguchi, J. Phys. Chem. B 111, 13833 (2007). 1520-6106
12. P. S. Meenakshi, N. Biswas, and S. Wategaonkar, J. Chem. Phys. 0021-9606 10.1063/1.1523059 117, 11146 (2002).
13. M. J. Frisch, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
14. See http://www.chemcraftprog.com.
15. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon, Oxford, 1990).
16. R. F. W. Bader, in Encyclopedia of Computational Chemistry, edited by, P. V. R. Schleyer, N. L. Allinger, T. Gasteiger, J. Clark, P. A. Kollman, H. F. S. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 1998), Vol. 1, pp. 64-86.
17. AIM 200, Version 2, Bielefeld, Germany, 2002, www.aim200.de.
18. F. Weinhold and C. R. Landis, Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective (Cambridge University Press, New York, 2005).
19. F. Weinhold, in Encyclopedia of Computational Chemistry, edited by, P. V. R. Schleyer, N. L. Allinger, T. Gasteiger, J. Clark, P. A. Kollman, H. F. S. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 1998), Vol. 3, pp. 1792-1811.
20. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, NBO 5.0 (Theoretical Chemistry Institute, University of Wisconsin, Madison, 2001).
21. G. Chalasinski and M. M. Szczesniak, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr990048z 100, 4227 (2000).
22. E. D. Glendening and A. Streitwieser, J. Chem. Phys. 0021-9606 10.1063/1.466432 100, 2900 (1994).
23. E. D. Glendening, J. Am. Chem. Soc. 0002-7863 10.1021/ja951834y 118, 2473 (1996).
24. G. K. Schenter and E. D. Glendening, J. Phys. Chem. 0022-3654 10.1021/jp9612994 100, 17152 (1996).
25. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560100211 10, 325 (1976).
26. W. J. Stevens and W. H. Fink, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(87)80143-4 139, 15 (1987).
27. W. Chen and M. S. Gordon, J. Phys. Chem. 0022-3654 10.1021/jp960694r 100, 14316 (1996).
28. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
29. F. Weinhold and C. R. Landis, Chem. Educ. Res. Pract. Eur. 2, 91 (2001).
30. Y. Matsumoto, T. Ebata, and N. Mikami, J. Chem. Phys. 0021-9606 10.1063/1.477272 109, 6303 (1998).
31. K. Wolf, H. H. Kuge, and K. Z. Kleinermanns, Z. Phys. D: At., Mol. Clusters 0178-7683 10.1007/BF01426606 18, 409 (1991); J. L. Lin, C. Y. Li, and W. B. Tzeng, J. Chem. Phys. 0021-9606 10.1063/1.1738645 120, 10513 (2004).
32. T. Watanabe, T. Ebata, S. Tanabe, and N. Mikami, J. Chem. Phys. 0021-9606 10.1063/1.471917 105, 408 (1996).
33. N. Biswas, S. Chakraborty, and S. Wategaonkar, J. Phys. Chem. A 1089-5639 10.1021/jp0470501 108, 9074 (2004).
34. S. J. Grabowski, J. Phys. Org. Chem. 0894-3230 10.1002/poc.685 17, 18 (2004); U. Koch and P. L. A. Popelier, J. Phys. Chem. 0022-3654 10.1021/j100024a016 99, 9747 (1995).
35. D. L. Howard and H. G. Kjaergaard, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b806165c 10, 4113 (2008).
36. K. Sakota, Y. Kageura, and H. Sekiya, J. Chem. Phys. 0021-9606 10.1063/1.2961031 129, 054303 (2008).
37. F. Wennmohs, V. Staemmler, and M. Schindler, J. Chem. Phys. 0021-9606 10.1063/1.1588291 119, 3208 (2003).
38. A. Famulari, M. Raimondi, M. Sironi, and E. Gianinetti, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00122-0 232, 289 (1998).