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Resonant ion-dip infrared spectroscopy of the S4 and D2d water octamers in benzene-(water)8 and benzene2-(water)8

J. Chem. Phys. 109, 6601 (1998); doi:10.1063/1.477346

Issue Date: 22 October 1998

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Christopher J. Gruenloh, Joel R. Carney, Fredrick C. Hagemeister, Caleb A. Arrington, and Timothy S. Zwier
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393

Sharon Y. Fredericks, John T. Wood III, and Kenneth D. Jordan
Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260
The techniques of resonant two-photon ionization (R2PI), UV–UV (ultraviolet) hole-burning, and resonant ion-dip infrared (RIDIR) spectroscopies have been employed along with density functional theory (DFT) calculations to assign and characterize the hydrogen-bonding topologies of two isomers each of the benzene-(water)8 and (benzene)2(water)8 gas-phase clusters. The BW8 isomers (B=benzene, W=water) have R2PI spectra which are nearly identical to one another, but shifted by about 5 cm – 1 from one another. This difference is sufficient to enable interference-free RIDIR spectra to be recorded. As with smaller BWn clusters, the BW8 clusters fragment following photoionization by loss of either one or two water molecules. The OH stretch IR spectra of the two BW8 isomers bear a close resemblance to one another, but differ most noticeably in the double-donor OH stretch transitions near 3550 cm – 1. Comparison to DFT calculated minimum energy structures, vibrational frequencies, and infrared intensities leads to an assignment of the H-bonding topology of the BW8 isomers as nominally cubic water octamers of S4 and D2d symmetry surface attached to benzene through a pi H-bond. A series of arguments based on the R2PI and hole-burning spectra leads to an assignment of additional features in the R2PI spectra to two isomers of B2W8. The OH stretch RIDIR spectra of these isomers show them to be the corresponding S4 and D2d analogs of B2W8 in which the benzene molecules each form a pi H-bond with a different dangling OH group on the W8 sub-cluster. ©1998 American Institute of Physics.
History: Received 20 April 1998; accepted 20 July 1998
Permalink: http://link.aip.org/link/?JCPSA6/109/6601/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 33.20.Ea
    Molecular properties and interactions with photons Molecular spectra Infrared spectra
  • 33.80.Eh
    Molecular properties and interactions with photons Photon interactions with molecules Autoionization, photoionization, and photodetachment
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibrationrotation constants
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • YEAR: 1998

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REFERENCES (90)
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For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. E. Whalley, in The Hydrogen Bond, Vol. III, edited by P. Schuster, G. Zundel, and C. Sandorfy (North-Holland, Amsterdam, 1976), pp. 1427–1470.
  2. A. K. Soper and M. G. Phillips, Chem. Phys. 107, 47 (1986).
  3. K. Liu, J. D. Cruzan, and R. J. Saykally, Science 271, 929 (1995).
  4. R. N. Pribble and T. S. Zwier, Science 265, 75 (1994).
  5. K. Liu, J. K. Gregory, M. G. Brown, C. Carter, R. J. Saykally, and D. C. Clary, Nature (London) 381, 501 (1996).
  6. F. H. Stillinger and C. W. David, J. Chem. Phys. 73, 3384 (1980).
  7. D. A. Estrin, L. Paglieri, G. Corongui, and E. Clementi, J. Phys. Chem. 100, 8701 (1996).
  8. C. Lee, H. Chen, and G. Fitzgerald, J. Chem. Phys. 102, 1266 (1995).
  9. J. O. Jensen, P. N. Krishnan, and L. A. Burke, Chem. Phys. Lett. 246, 13 (1995).
  10. K. S. Kim, B. J. Mhin, S. J. Lee, and K. S. Kim, Chem. Phys. Lett. 219, 243 (1994).
  11. R. Knochenmuss and S. Leutwyler, J. Chem. Phys. 96, 5233 (1992).
  12. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, Science 276, 1678 (1997).
  13. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
  14. G. Brink and L. Glasser, J. Phys. Chem. 88, 3412 (1984).
  15. K. S. Kim, M. Dupuis, G. C. Lie, and E. Clementi, Chem. Phys. Lett. 131, 451 (1986).
  16. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 95, 3850 (1991).
  17. D. J. Wales and I. Ohmine, J. Chem. Phys. 98, 7257 (1993).
  18. R. J. Wawak, M. M. Wimmer, and H. A. Scherega, J. Phys. Chem. 96, 5138 (1992).
  19. S. C. Farantos, S. Kapetanakis, and A. Vegiri, J. Phys. Chem. 97, 12158 (1993).
  20. S. McDonald, S. J. Singer, and L. Ojamaee, J. Phys. Chem. 102, 2824 (1998).
  21. C. J. Tsai and K. D. Jordan (unpublished results).
  22. J. P. Devlin, Int. Rev. Phys. Chem. 9, 29 (1990).
  23. B. Rowland, N. S. Kadagathur, J. P. Devlin, V. Buch, T. Feldman, and M. J. Wojcik, J. Chem. Phys. 102, 8328 (1995).
  24. V. Buch, L. Delzeit, C. Blackledge, and J. P. Devlin, J. Phys. Chem. 100, 3732 (1996).
  25. L. Delzeit, M. S. Devlin, B. Rowland, and J. P. Devlin, J. Phys. Chem. 100, 10076 (1996).
  26. L. Delzeit, J. P. Devlin, and V. Buch, J. Chem. Phys. 107, 3726 (1997).
  27. Q. Du, R. Superfine, E. Freysz, and Y. R. Shen, Phys. Rev. Lett. 70, 2313 (1993).
  28. D. J. Wales, J. Am. Chem. Soc. 115, 11180 (1993).
  29. L. S. Sremaniak, L. Perera, and M. L. Berkowitz, J. Chem. Phys. 105, 3715 (1996).
  30. L. Ojamae, J. Tegenfeldt, J. Lindgren, and K. Hermansson, Chem. Phys. Lett. 195, 97 (1992).
  31. C. E. Dykstra, J. Chem. Phys. 91, 6472 (1989).
  32. J. D. Augspurger, C. E. Dykstra, and T. S. Zwier, J. Phys. Chem. 97, 980 (1993).
  33. C. Millot and A. J. Stone, Mol. Phys. 77, 439 (1992).
  34. M. F. Vernon, D. J. Drajnovich, H. S. Kwok, J. M. Lisy, Y. R. Shen, and Y. T. Lee, J. Chem. Phys. 77, 47 (1982).
  35. R. H. Page, J. G. Frey, Y. R. Shen, and Y. T. Lee, Chem. Phys. Lett. 106, 373 (1984).
  36. D. F. Coker, R. E. Miller, and R. O. Watts, J. Chem. Phys. 82, 3554 (1985).
  37. S. Wuelfert, D. Herren, and S. Leutwyler, J. Chem. Phys. 86, 3751 (1987).
  38. F. Huisken, M. Kaloudis, and A. Kulcke, J. Chem. Phys. 104, 17 (1996).
  39. F. Huisken, in Molecular Complexes in the Earth's, Planetary, and Cometary Atmospheres, edited by Z. S. J.-F. Crifo and A. A. Vigasin (World Scientific, Singapore, 1997).
  40. J. D. Cruzan, L. B. Braly, K. Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science 271, 59 (1996).
  41. K. Liu, M. G. Brown, J. D. Cruzan, and R. J. Saykally, Science 271, 62 (1996).
  42. R. Frochtenicht, M. Kaloudis, M. Koch, and F. Huisken, J. Chem. Phys. 105, 6128 (1996).
  43. K. Liu, M. G. Brown, and R. J. Saykally, J. Phys. Chem. A 101, 8995 (1997).
  44. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 80, 2578 (1998).
  45. U. Buck and H. Meyer, Phys. Rev. Lett. 52, 109 (1984).
  46. U. Buck, X. Gu, C. Lauenstein, and A. Rudolph, J. Phys. Chem. 92, 5561 (1988).
  47. R. N. Pribble and T. S. Zwier, Faraday Discuss. 97, 229 (1994).
  48. R. H. Page, Y. R. Shen, and Y. T. Lee, J. Chem. Phys. 88, 5362 (1988).
  49. G. V. Hartland, B. F. Henson, V. A. Venturo, and P. M. Felker, J. Phys. Chem. 96, 1164 (1992).
  50. P. M. Felker, Chem. Rev. 94, 1784 (1994).
  51. T. Ebata, N. Mizuochi, T. Watanabe, and N. Mikami, J. Phys. Chem. 100, 546 (1996).
  52. A. Fujii, S. Okuyama, T. Maeyama, T. Ebata, and N. Mikami, Chem. Phys. Lett. 256, 1 (1996).
  53. A. Iwasaki, A. Fujii, T. Watanabe, T. Ebata, and N. Mikami, J. Phys. Chem. 100, 16053 (1996).
  54. T. Watanabe, T. Ebata, S. Tanabe, and N. Mikami, J. Chem. Phys. 105, 408 (1996).
  55. C. Riehn, C. Lahmann, B. Wassermann, and B. Brutschy, Ber. Bunsenges. Phys. Chem. 96, 1161 (1992).
  56. C. Riehn, C. Lahmann, B. Wassermann, and B. Brutschy, Chem. Phys. Lett. 197, 443 (1992).
  57. S. Djafari, G. Lembach, H. D. Barth, and B. Brutschy, Z. Phys. Chem. (Munich) 195, 253 (1996).
  58. R. N. Pribble, A. W. Garrett, K. Haber, and T. S. Zwier, J. Chem. Phys. 103, 531 (1995).
  59. R. N. Pribble, C. Gruenloh, and T. S. Zwier, Chem. Phys. Lett. 262, 627 (1996).
  60. R. N. Pribble, F. Hagemeister, and T. S. Zwier, J. Chem. Phys. 106, 2145 (1997).
  61. C. J. Gruenloh and T. S. Zwier, Size- and Conformation-selective infrared spectroscopy of neutral hydrogen-bonded clusters (submitted).
  62. A. J. Gotch and T. S. Zwier, J. Chem. Phys. 96, 3388 (1992).
  63. A. W. Garrett and T. S. Zwier, J. Chem. Phys. 96, 3402 (1992).
  64. E. Wahlrafen, J. Chem. Phys. 47, 114 (1967).
  65. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
  66. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  67. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
  68. C. Lee, H. Chen, and G. Fitzgerald, J. Chem. Phys. 101, 4472 (1994).
  69. K. Kim and K. D. Jordan, J. Phys. Chem. 98, 11089 (1992).
  70. S. S. Xantheas, J. Chem. Phys. 102, 4505 (1995).
  71. L. Gonzalez, O. Mo, M. Yanez, and J. Elguero, J. Mol. Struct.: THEOCHEM 371, 1 (1996).
  72. F. C. Hagemeister, C. J. Gruenloh, and T. S. Zwier, J. Phys. Chem. A 102, 82 (1998).
  73. S. Fredericks, K. D. Jordan, and T. S. Zwier, J. Phys. Chem. 100, 7810 (1996).
  74. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
  75. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
  76. P. Nachtigall, K. D. Jordan, A. Smith, and H. Jonsson, J. Chem. Phys. 104, 148 (1996).
  77. K. D. Jordan (unpublished).
  78. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision B.3, Gaussian, Inc., Pittsburgh PA, 1995.
  79. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
  80. A. W. Garrett, D. L. Severance, and T. S. Zwier, J. Chem. Phys. 96, 7245 (1992).
  81. A. W. Garrett, and T. S. Zwier, J. Phys. Chem. 96, 9710 (1992).
  82. J. R. Carney, F. C. Hagemeister, and T. S. Zwier, J. Chem. Phys. 108, 3379 (1998).
  83. A. J. Gotch, A. W. Garrett, D. L. Severance, and T. S. Zwier, Chem. Phys. Lett. 178, 121 (1991).
  84. K. Kim, K. D. Jordan, and T. S. Zwier, J. Am. Chem. Soc. 116, 11568 (1994).
  85. A. J. Gotch and T. S. Zwier, J. Chem. Phys. 93, 6977 (1990).
  86. C. J. Gruenloh, F. C. Hagemeister, J. R. Carney, T. S. Zwier, J. T. Wood III, S. Y. Fredericks, and K. D. Jordan (manuscript in preparation).
  87. See AIP Document No. E-PAPS: E-JCPSA6-109-001840 for further details of the DFT Becke3LYP calculations on W8 and BW8 including (i) their structures, (ii) binding energies, (iii) dipole moments, (iv) isomeric forms, and (v) OH stretch normal modes. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax: 516-576-2223. [EPAPS]
  88. E. Honegger and S. Leutwyler, J. Chem. Phys. 88, 2582 (1988).
  89. S. C. Silva and J. P. Devlin, J. Phys. Chem. 98, 10847 (1994).
  90. W. B. Blanton, S. W. Gordon-Wylie, K. D. Jordan, J. T. Wood, G. Clark, and T. J. Collins, Nature (submitted).

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