Conformational stability from variable temperature infrared spectra of xenon solution, r0 structural parameters, and vibrational assignment of fluorocyclohexane

Journal of Molecular Structure

Volumn 976, Issue 1-3, 2010, Pages 150-160

  Durig, James R ^a   Ward, Rachel M ^a   Nelson, Keegan G ^a   Gounev, Todor K ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

Author keywords

Ab initio calculations; Conformational stability; Fluorocyclohexane; r0 Parameters; Vibrational spectroscopy

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO MP2; CONFORMATIONAL STABILITIES; CONFORMATIONAL STABILITY; DEPOLARIZATION RATIO; DIFFUSE FUNCTIONS; ENTHALPY DIFFERENCES; EQUATORIAL CONFORMERS; HARMONIC FORCE FIELDS; HEAVY ATOMS; IN-DEGREE; INFRARED BANDS; INFRARED INTENSITY; INFRARED SPECTRUM; RAMAN ACTIVITIES; ROTATIONAL CONSTANTS; SCALING FACTORS; STRUCTURAL PARAMETER; VARIABLE TEMPERATURE; VIBRATIONAL ASSIGNMENT; VIBRATIONAL FREQUENCIES; WAVE NUMBERS; XENON SOLUTIONS;

CALCULATIONS; CONFORMATIONS; DEPOLARIZATION; VIBRATIONAL SPECTROSCOPY; XENON;

INFRARED SPECTROSCOPY;

EID: 77953729092     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.01.058     Document Type: Article

References (33)

1. Durig J.R., Zheng C., El Defrawy A.M., Ward R.M., Gounev T.K., Ravindranath K., and Rao N.R. J. Raman Spectrosc. 40 (2009) 197
2. Durig J.R., El Defrawy A.M., Ward R.M., Guirgis G.A., and Gounev T.K. Struct. Chem. 19 (2008) 579
3. Durig J.R., El Defrawy A.M., Ward R.M., Guirgis G.A., and Gounev T.K. J. Mol. Struct. 918 (2009) 26
4. Pierce L., and Beecher J.F. J. Am. Soc. 88 (1966) 5406
5. Andersen P. Acta Chem. Scand. 16 (1962) 2337
6. Scharpen L.H. J. Am. Chem. Soc. 94 (1972) 3737
7. Fishman A.I., Herrebout W.A., and van der Veken B.J. J. Phys. Chem. A 106 (2002) 4536
8. Bugay D.E., Bushweller C.H., Danehey Jr. C.T., Hoogasian S., Blersch J.A., and Leenstra W.R. J. Phys. Chem. 93 (1989) 3908
9. Zheng C., Subramaniam S., Kalasinsky V.F., and Durig J.R. J. Mol. Struct. 785 (2006) 143
10. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
11. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03 (Revision E.01) (2004), Gaussian, Inc., Wallingford CT
12. Pulay P. Mol. Phys. 17 (1969) 197
13. Pierce L., and Nelson R. J. Am. Chem. Soc. 88 (1966) 216
14. Guirgis G.A., Zhu X., Yu Z., and Durig J.R. J. Phys. Chem. A 104 (2000) 4383
15. Christian S.D., Grundnes J., Klaeboe P., Torneng E., and Woldbaek T. Acta Chem. Scand. A 34 (1980) 391
16. Herrebout W.A., and van der Veken B.J. J. Phys. Chem. 100 (1996) 9671
17. Herrebout W.A., van der Veken B.J., Wang A., and Durig J.R. J. Phys. Chem. 97 (1995) 578
18. van der Veken B.J., and DeMunck F.R. J. Chem. Phys. 97 (1992) 3060
19. Bulanin M.O. J. Mol. Struct. 19 (1973) 59
20. Bulanin M.O. J. Mol. Struct. 347 (1995) 73
21. Durig J.R., Ng K.W., Zheng C., and Shen S. Struct. Chem. 15 (2004) 149
22. McKean D.C. J. Mol. Struct. 113 (1984) 251
23. Duncan J.L., Harvie J.L., McKean D.C., and Cradock S. J. Mol. Struct. 145 (1986) 225
24. Villamanan R.M., Chen W.D., Wlodarczak G., Demaison J., Lesarri A.G., Lopez J.C., and Alonso J.L. J. Mol. Spectrosc. 171 (1995) 223
25. Caminati W., Scappini F., and Damiani D. J. Mol. Spectrosc. 108 (1984) 287
26. Gardiner D.J., Littleton C.J., and Walker N.A. J. Raman Spectrosc. 18 (1987) 9
27. Shen Q., and Peloquin J.M. Acta Chem. Scand. A 42 (1988) 367
28. Dosen-Micovic L., Jeremic D., and Allinger N.L. J. Am. Chem. Soc. 105 (1983) 1723
29. Stokr J., Schneider B., and Jakes J. J. Mol. Struct. 15 (1973) 87
30. Caminati W., Damiani D., and Scappini F. J. Mol. Spectrosc. 104 (1984) 183
31. Jensen F.R., and Gale L.H. J. Org. Chem. 25 (1960) 2075
32. Klaeboe P., Lothe J.J., and Lunde K. Acta Chem. Scand. 10 (1956) 1465
33. Dommen J., Brupbacher Th., Grassi G., and Bauder A. J. Am. Chem. Soc. 112 (1990) 953