Spectroscopic and computational studies of matrix-isolated iso-CXBr 3 (X = F, Cl, Br): Structure, properties, and photochemistry of substituted iso-tribromomethanes

Journal of Molecular Structure

Volumn 1025, Issue , 2012, Pages 61-68

  George, Lisa ^a   Kalume, Aimable ^a   Reid, Scott A ^a   Esselman, Brian J ^b   McMahon, Robert J ^b  

^a Marquette University   (United States)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

Ion pair; Iso polyhalomethanes; Matrix isolation; Photoisomerization

Indexed keywords

AB INITIO CALCULATIONS; BASIS SETS; BOND FISSIONS; CCSD; COMPUTATIONAL PREDICTIONS; COMPUTATIONAL STUDIES; CONDENSED PHASE; FIRST ORDER; GAS PHASE CHEMISTRY; GASPHASE; HALOMETHANES; INTRINSIC REACTION COORDINATE; ION PAIRS; ISO-POLYHALOMETHANES; ISOMERIZATION BARRIERS; MATRIX ISOLATION; MIXING RATIOS; NATURAL RESONANCE; RARE GAS; REACTIVE INTERMEDIATE; SADDLE POINT; STATIONARY POINTS; STRUCTURE , PROPERTIES; TRIPLE-ZETA QUALITY; UV/ VIS SPECTROSCOPY;

CHEMICAL REACTIONS; PHASE EQUILIBRIA; PHOTOISOMERIZATION; QUANTUM CHEMISTRY; ULTRAVIOLET VISIBLE SPECTROSCOPY;

ISOMERS;

EID: 84866743527     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.12.018     Document Type: Article

References (39)

1. L.T. Molina, and M.J. Molina J. Phys. Chem. 87 1983 1306 1308
2. L.A. Barrie, J.W. Bottenheim, R.C. Schnell, P.J. Crutzen, and R.A. Rasmussen Nature 334 1988 138 141
3. K. Ranajit, G. Talukdar, L. Vaghjiani, and A.R. Ravishankara J. Chem. Phys. 96 1992 8194 8201
4. J.E. Thompson, and A.R. Ravishankara Int. J. Chem. Kin. 25 1993 479 487
5. V.L. Orkin, and E.E. Kasimovskaya J. Atmos. Chem. 21 1995 1 11
6. G.F. Cota, and W.T. Sturges Mar. Chem. 56 1997 181 192
7. S.M. Schauffler, E.L. Atlas, F. Flocke, R.A. Lueb, V. Stroud, and W. Travnicek Geophys. Res. Lett. 25 1998 317 320
8. V.L. Dvortsov, M.A. Geller, S. Solomon, S.M. Schauffler, E.L. Atlas, and D.R. Blake Geophys. Res. Lett. 26 1999 1699 1702
9. W.S. McGivern, O. Sorkhabi, A.G. Suits, A. Derecskei-Kovacs, and S.W. North J. Phys. Chem. A 104 2000 10085 10091
10. K.A. Peterson, and J.S. Francisco J. Chem. Phys. 117 2002 6103 6107
11. D.D. Xu, J.S. Francisco, J. Huang, and W.M. Jackson J. Chem. Phys. 117 2002 2578 2585
12. K.D. Bayes, D.W. Toohey, R.R. Friedl, and S.P. Sander J. Geophys. Res. Atmos. 108 2003 4095 4101
13. H.Y. Huang, W.T. Chuang, R.C. Sharma, C.Y. Hsu, K.C. Lin, and C.H. Hu J. Chem. Phys. 121 2004 5253 5260
14. W.M. Kwok, C. Zhao, Y.-L. Li, X. Guan, and D.L. Phillips J. Chem. Phys. 120 2004 3323 3332
15. W.M. Kwok, C. Zhao, Y.-L. Li, X. Guan, D. Wang, and D.L. Phillips J. Am. Chem. Soc. 126 2004 3119 3131
16. B.J. Petro, E.D. Tweeten, and R.W. Quandt J. Phys. Chem. A 108 2004 384 391
17. Y. Tang, L. Ji, B.F. Tang, R.S. Zhu, S. Zhang, and B. Zhang Chem. Phys. Lett. 392 2004 493 497
18. S.L. Carrier, T.J. Preston, M. Dutta, A.C. Crowther, and F.F. Crim J. Phys. Chem. A 114 2010 1548 1555
19. J.P. Simons, and P.E.R. Tatham J. Chem. Soc. A 1966 854 859
20. G.P. Brown, and J.P. Simons Trans. Faraday Soc. 65 1969 3245
21. L. George, A. Kalume, J. Wagner, B.J. Esselman, R.J. McMahon, and S.A. Reid J. Chem. Phys. 135 2011 124503
22. A. Kalume, L. George, and S.A. Reid J. Phys. Chem. Lett. 1 2010 3090 3095
23. G. Maier, and H.P. Reisenauer Angew. Chem.-Int. Ed. Eng. 25 1986 819 822
24. G. Maier, H.P. Reisenauer, J. Hu, B.A. Hess, and L.J. Schaad Tetrahedron Lett. 30 1989 4105 4108
25. G. Maier, H.P. Reisenauer, J. Hu, L.J. Schaad, and B.A. Hess J. Am. Chem. Soc. 112 1990 5117 5122
26. X. Zheng, W.H. Fang, and D.L. Phillips J. Chem. Phys. 113 2000 10934
27. C. Zhao, X. Lin, W.M. Kwok, X. Guan, Y. Du, D. Wang, K.F. Hung, and D.L. Phillips Chem. Eur. J. 11 2005 1093 1108
28. H. Zhang, A.S. Dvornikov, and P.M. Rentzepis J. Phys. Chem. A 109 2005 5984 5988
29. Q. Kong, M. Wulff, J.H. Lee, S. Bratos, and H. Ihee J. Am. Chem. Soc. 129 2007 13584 13591
30. Q. Kong, M. Wulff, S. Bratos, R. Vuilleumier, and H. Ihee J. Phys. Chem. A 110 2006 11178 11187
31. L. George, A. Kalume, P.Z. El-Khoury, A. Tarnovsky, and S.A. Reid J. Chem. Phys. 132 2010 084503
32. P.A. Morken, P.C. Bachand, D.C. Swenson, and D.J. Burton J. Am. Chem. Soc. 115 1993 5430
33. M.J. Frisch, et al., GAUSSIAN 09, Rev. A.1, 2009.
34. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, F. Weinhold, NBO Version 3.1, 2011.
35. A.A. Zavitsas J. Phys. Chem. 91 1987 5573 5577
36. E.D. Glendening, and F. Weinhold J. Comput. Chem. 19 1998 593 609
37. E.D. Glendening, and F. Weinhold J. Comput. Chem. 19 1998 610 627
38. E.D. Glendening, J.K. Badenhoop, and F. Weinhold J. Comput. Chem. 19 1998 628 646
39. T.J. Preston, M. Dutta, B.J. Esselman, A. Kalume, L. George, R.J. McMahon, S.A. Reid, and F.F. Crim J. Chem. Phys. 135 2011 114503