Structures of diethynyl sulfide and bis(phenylethynyl) sulfide

Journal of Physical Chemistry A

Volumn 106, Issue 50, 2002, Pages 12110-12116

  Matzger, Adam J ^a   Lewis, Kevin D ^a   Nathan, Colleen E ^a   Peebles, Sean A ^a,d   Peebles, Rebecca A ^a,d   Kuczkowski, Robert L ^a   Stanton, John F ^b   Oh, Jung Jin ^c  

^a UNIVERSITY OF MICHIGAN   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c Sookmyung Women's University   (South Korea)

^d EASTERN ILLINOIS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLOGRAPHY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GROUND STATE; HYDROCARBONS; NOZZLES; PHOTOLYSIS; SPECTROMETERS; X RAY ANALYSIS;

ROTATIONAL TRANSITIONS;

MOLECULAR DYNAMICS;

EID: 0037137660     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021767b     Document Type: Article

References (75)

1. Cernicharo, J.; Guelin, M.; Hein, H.; Kahane, C. Astron. Astrophys. 1987, 181, L9.
2. Saito, S.; Kawaguchi, K.; Yamamoto, S.; Ohishi, M.; Suzuki, H.; Kaifu, N. Astrophys. J. 1987, 317, L115.
3. Yamamoto, S.; Saito, S.; Kawaguchi, K.; Kaifu, N.; Suzuki, H.; Ohishi, M. Astrophys. J. 1987, 317, L119.
4. Bell, M.B.; Avery, L.W.; Feldman, P.A. Astrophys. J. 1993, 417, L37.
5. Dishoeck, E.F.; Blake, G.A. Annu. Rev. Astron. Astrophys. 1998, 36, 317.
6. Lee, H.H.; Bettens, R.P.A.; Herbst, E. Astron. Astrophys. Suppl. 1996, 119, 111.
7. Turner, B.E.; Lee, H.-H.; Herbst, E. Astrophys. J. Suppl. Ser. 1988, 115, 91.
8. Spiro, C.L.; Banholzer, W.F.; McAfee, D.S. Thin Solid Films 1992, 220, 122.
9. Szczepanski, J.; Hodyss, R.; Fuller, J.; Vala, M. J. Phys. Chem. 1999, 103, 2975.
10. Chin, H.; Huang, R.; Lu, X.; Tang, Z.; Xu, X.; Zheng, L. J. Chem. Phys. 2000, 112, 9310.
11. Lee, S. Chem. Phys. Lett. 1997, 268, 69.
12. Pascoli, G.; Lavendy, H. Int. J. Mass Spectrom. 1998, 181, 11.
13. Fisher, K.; Hopwood, F.; Dance, I.; Willett, G. New J. Chem. 1999, 23, 609.
14. McCarthy, M.C.; Vrtilek, J.M.; Gottlieb, E.W.; Tao, F.-M.; Gottlieb, C.A.; Thaddeus, P. Astrophys. J. 1994, 431, L127.
15. Vrtilek, J.M.; Gottlieb, C.A.; Gottlieb, E.W.; Wang, W.; Thaddeus, P. Astrophys. J. 1992, 398, L73.
16. For a current tabulation of observed species in the ISM, see: Wootten, H.A. Reported Interstellar and Circumstellar Molecules. http://www.cv.nrao.edu/̃awootten/(Accessed Dec. 2000), last updated December 1, 2000.
17. Liu, Z.; Tang, Z.; Huang, R.; Zhang, Q.; Zheng, L. J. Phys. Chem. A 1997, 101, 4019.
18. Flammang, R.; van Haverbeke, Y.; Wang, M.W.; Wentrup, C. Rapid Commun. Mass Spectrom. 1995, 9, 203.
19. Li, Y.; Iwata, S. Chem. Phys. Lett. 1997, 273, 91.
20. Szalay, P.G.; Blandeau, J.P. J. Chem. Phys. 1997, 106, 436.
21. Szalay, P.G. J. Chem. Phys. 1996, 105, 2735.
22. Tang, J.; Saito, S. J. Chem. Phys. 1996, 105, 8020.
23. Hirahara, Y.; Ohshima, Y.; Endo, Y. J. Chem. Phys. 1994, 101, 7342.
24. Maier, G.; Flögel, U.; Peisenauer, H.P.; Hess, B.A., Jr.; Schaad, L. J. Chem. Ber. 1991, 124, 2609.
25. Hawkins, M.; Almond, M.J.; Downs, A.J. J. Phys. Chem. 1985, 89, 3326.
26. Krantz, J.; Laureni, J. J. Am. Chem. Soc. 1981, 103, 486.
27. Ashe, A.J., III; Kampf, J.W.; Waas, J.R. Organometallics 1995, 14, 3141.
28. Meijer, J.; Vermeer, P.; Verkruejsse, H.D.; Braudsma, L. Recl. Trav. Chim. Pays-Bas 1973, 92, 1326.
29. Verboom, W.; Schoufs, M.; Meijer, J.; Verkruijsse, H.D.; Brandsma, L. Recl. Trav. Chim. Pays-Bas 1978, 97, 245.
30. Boyd, S.L.; Boyd, R.J. J. Am. Chem. Soc. 1997, 119, 4214.
31. Bachrach, S.M.; Salzner, U. J. Mol. Struct. (Theochem.) 1995, 337, 201.
32. Murai, T.; Shimizu, A.; Tatematsu, S.; Ono, K.; Kanda, T.; Kato, S. Heteroatom Chem. 1994, 5, 31.
33. Wiberg, K.B.; Rablen, P.R. J. Am. Chem. Soc. 1993, 115, 9234.
34. Siegbahn, P.E.M.; Yoshimine, M.; Pacansky, J. J. Chem. Phys. 1983, 78, 1384.
35. Strausz, O.P.; Gasavi, R.K.; Beruardi, F.; Mezey, P.G.; Goddard, J.D.; Csizmadia, I.G. Chem. Phys. Lett. 1978, 53, 211.
36. Bernardi, F.; Mangini, A.; Epiotis, N.D.; Larson, J.R.; Shaik, S. J. Am. Chem. Soc. 1997, 99, 7465.
37. (a) Verboom, W.; Schoufs, M.; Meijer, J.; Verkruijsse, H.D.; Brandsma, L. Rec. Trav Chim. Pays-Bas 1978, 97, 244.
38. (b) Herres, M.; Walter, O.; Lang, H.; Hosch, R.; Hahn, J. Organomet. 1994, 466, 237.
39. (c) Voets, M.; Smet, M.; Dehaen, W. J. Chem. Soc., Perkins Trans. 1, 1999, 1473.
40. Kuczkowski, R.L.; Lovas, F.J.; Suenram, R.D.; Lattimer, R.P.; Hillig, K.W., II; Ashe, A.J., III J. Mol. Struct. 1981, 72, 143.
41. McMahon, R.J.; Halter, R.J.; Firemen, R.L.; Wilson, R.J.; Peebles, S.A.; Kuczkowski, R.L.; Stanton, J.F. J. Am. Chem. Soc. 2000, 122, 939-949.
42. Halter, R.J.; Fimmen, R.L.; McMahon, R.J.; Peebles, S.A.; Kuczkowski, R.L.; Stanton, J.F., J. Am. Chem. Soc. 2001, 123, 12 353-12 363.
43. (a) Balle, T.J.; Flygare, W.H. Rev. Sci. Instrum. 1981, 52, 33.
44. (b) Hillig, K.W., II; Matos, J.; Scioly, A.; Kuczkowski, R.L. J. Phys. Chem. 1989, 93, 3456.
45. (c) Grabow, J.-U., Ph.D. Thesis, University of Kiel, 1992.
46. 04, 12 202.248 MHz.
47. 11, 12 087.170.
48. 2).
49. Bohn, R.K.; Hillig, K.W., II; Kuczkowski, R.L. J. Phys. Chem. 1989, 93, 3456.
50. Stanton, J.F.; Gauss, J.; Watts, J.D.; Lauderdale, W.J.; Bartlett, R.R. Int. J. Quantum Chem. 1992, S26, 879.
51. Purvis, G.D., III.; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910.
52. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
53. Peterson, K.A., personal communication.
54. Kendall, R.A.; Dunning, T.H., Jr.; Harrison R.J. J. Chem Phys. 1992, 46, 6796.
55. Allen, W.D.; Yamaguchi, Y.; Császár, A.G.; Clabo, D.A., Jr.; Remington, R.B.; Schaefer, H.F., III. Chem. Phys. 1990, 145, 427.
56. Clabo, D.A.; Allen, W.D.; Remington, R.B.; Yamaguchi, Y.; Schaefer, H.F., III. Chem. Phys. 1988, 123, 187.
57. Botschwina, P.; Horn, M.; Seeger, S.; Flügge, J. Chem. Phys. Lett. 1992, 195, 427.
58. McCarthy, M.C.; Gottlieb, C.A.; Thaddeus, P.; Horn, M.; Botschwina, P. J. Chem. Phys. 1995, 103, 7820.
59. Stanton, J.F.; Lopreore, C.L.; Gauss, J. J. Chem. Phys. 1998, 108, 7190.
60. Gauss, J.; Stanton, J.F. Chem. Phys. Lett. 1997, 276, 70.
61. Schneider, W.; Thiel, W. Chem. Phys. Lett. 1989, 157, 367.
62. Mills, I.M. Vibration-Rotation Structure in Asymmetric- and Symmetric-Top Molecules. In Molecular Spectroscopy: Modern Research; Rao, K.N., Matthews, C.W., Eds.; Academic Press: New York, 1972; Vol. 1, p 115.
63. Schwendeman, R.H. In Critical Evaluation of Chemical and Physical Structural Information; Lide, D.R., Paul, M.A., Eds.; National Academy of Sciences: Washington, DC, 1974.
64. 2, etc.). The STRFIT/STRFITQ program uses I's.
65. 2 was carried out (SHELXTL, v. 5.10); R1 = 0.0470, wR2 = 0.0974 for all data; conventional R1 = 0.0370 computed for 5253 data (I > 2δ(I)) with 0 restraints and 387 parameters. All non-hydrogen atoms were refined anisotropically with the hydrogen atoms located on a difference Fourier map and allowed to refine isotropically. Crystallographic data (excluding structure factors) for bis(phenylethynyl) sulfide have been deposited with the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K. (deposition number CCDC 190812).
66. Cambridge Crystallographic Data Base; Cambridge University.
67. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Zakrzewski, V.G.; Montgomery, 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.; Pompelli, 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.; Stevanov, 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, Johnson, B.G.; Chen, W.; Wang, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98W, Revision A.6; Gaussian Inc.; Pittsburgh, PA, 1998.
68. Demaison, J.; Wlodarczak, G.; Rück, H.; Wiedenmann, K.H.; Rudolph, H.D. J. Mol. Struct. 1996, 376, 399.
69. (a) Pierce, L.; Hayashi, M. J. Chem. Phys. 1961, 35, 479.
70. (b) Dreizler, H.; Rudolph, H.D. Z. Naturforsch. 1962, 17a, 712.
71. Johnson, D.R.; Powell, F.X.; Kirchhoff, W.H. J. Mol. Spectrosc. 1971, 39, 136.
72. den Engelsen, D. J. Mol. Spectrosc. 1969, 30, 474.
73. Beagley, B.; Ulbrecht, V.; Katsumata, S.; Lloyd, D.R.; Connor, J.A.; Hudson, G.A. J. Chem. Soc., Faraday Trans. 2, 1977, 73, 1278.
74. Rozsondai, B.; Horváth, Z.E. J. Chem. Soc., Perkin Trans. 2, 1993, 1175.
75. Lister, D.G.; Palmieri, P.J. Mol. Struct. 1976, 32, 355.