Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, and vibrational assignment of bromocyclopentane

Journal of Molecular Structure

Volumn 645, Issue 2-3, 2003, Pages 89-107

  Badawi, H M ^a   Herrebout, W A ^b   Mohamed, T A ^c,h   Van der Veken, B J ^b   Sullivand, J F ^d   Durig, D T ^e   Zheng, C ^f   Kalasinsky, K S ^g,i   Durig, J R ^f  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

^b UNIVERSITY OF ANTWERP   (Belgium)

^c Al Azhar University   (Egypt)

^d MEDICAL UNIVERSITY OF SOUTH CAROLINA   (United States)

^e UNIVERSITY OF THE SOUTH   (United States)

^f UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^g UNIVERSITY OF SOUTH CAROLINA   (United States)

^h UNITED ARAB EMIRATES UNIVERSITY   (United Arab Emirates)

ⁱ ARMED FORCES INSTITUTE OF PATHOLOGY   (United States)

Author keywords

Ab initio calculations; Bromocyclopentane; Conformational stability; FT IR spectra; Krypton solutions; Structural parameters

Indexed keywords

BROMOCYCLOPENTANE; CYCLOPENTANE DERIVATIVE; KRYPTON; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; DEPOLARIZATION; ELECTRON DIFFRACTION; ENTHALPY; ENVIRONMENTAL TEMPERATURE; GEOMETRY; INFRARED SPECTROSCOPY; LIQUID; MICROWAVE RADIATION; RAMAN SPECTROMETRY; SOLID; TEMPERATURE DEPENDENCE; VIBRATION;

EID: 0037472843     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(02)00539-2     Document Type: Article

References (21)

1. C. Bickford, Q. Shen, J. Mol. Struct. 567/568 (2001) 269.
2. J.R. Durig, W. Zhao, X. Zhu, J. Mol. Struct. 521 (2000) 25.
3. W.A. Herrebout, B.J. van der Veken, J. Phys. Chem. 100 (1996) 9671.
4. W.A. Herrebout, B.J. van der Veken, A. Wang, J.R. Durig, J. Phys. Chem. 99 (1995) 578.
5. M.O. Bulanin, J. Mol. Struct. 347 (1995) 73.
6. B.J. van der Veken, F.R. DeMunck, J. Chem. Phys. 97 (1992) 3060.
7. M.O. Bulanin, J. Mol. Struct. 19 (1973) 59.
8. C. Moller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
9. K. Furic, J.R. Durig, Appl. Spectrosc. 42 (1988) 175.
10. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN-98, Gaussian Inc., Pittsburgh PA, 1998.
11. P. Pulay, Mol. Phys. 17 (1969) 197.
12. G.A. Guirgis, X. Zhu, Z. Yu, J.R. Durig, J. Phys. Chem. A 104 (2000) 4383.
13. M.J. Frisch, Y. Yamaguchi, J.F. Gaw, H.F. Schaefer III, J.S. Binkly, J. Chem Phys. 84 (1986) 531.
14. R.D. Amos, Chem. Phys. Lett. 124 (1986) 376.
15. P.L. Polavarapu, J. Phys. Chem. 94 (1990) 8106.
16. G.W. Chantry, in A. Anderson, (Ed.), The Raman Effect, vol. 1, Chap. 2, Marcel Dekker, Inc.
17. B.J. van der Veken, W.A. Herrebout, D.T. Durig, W. Zhao, J.R. Durig, J. Phys. Chem. A 103 (1999) 1976.
18. J.R. Durig, K.W. Ng, C. Zheng, S. Shen, Submitted for publication.
19. D.C. McKean, J.L. Duncan, L. Batt, Spectrochim. Acta 29 A (1973) 1973.
20. W.J. Dunning, in: J.N. Sherwood (Ed.), The Plastically Crystalline State, Wiley, Chichester, 1979, p. 2.
21. J. Timmermans, J. Phys. Chem. Solids 18 (1961) 1.