Infrared and Raman spectra, conformational stability, ab initio calculations of structure and vibrational assignment of 4-fluoro-1-pentyne

Journal of Molecular Structure

Volumn 657, Issue 1-3, 2003, Pages 271-289

  Durig, James R ^a   Zhu, Xiaodong ^a   Guirgis, Gamil A ^a   Bell, Stephen ^b  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b UNIVERSITY OF DUNDEE   (United Kingdom)

Author keywords

4 Fluoro 1 pentyne; Ab initio calculations; Conformational stability; Infrared and Raman spectra; Krypton solution

Indexed keywords

4 FLUORO 1 PENTYNE; ALKYNE; COORDINATION COMPOUND; FLUORINE; HYDROGEN; KRYPTON; METHYL GROUP; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CONFORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; ENTHALPY; FORCE; GAS; GEOMETRY; INFRARED SPECTROSCOPY; LIQUID; MOLECULAR STABILITY; RAMAN SPECTROMETRY; SOLID; TEMPERATURE; THEORY; VAPOR; VIBRATION;

EID: 0042823741     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(03)00426-5     Document Type: Article

References (27)

1. S. Bell, G.A. Guirgis, Y. Li, J.R. Durig, J. Phys. Chem. A 101 (1997) 5987.
2. W.A. Herrebout, B.J. van der Veken, A. Wang, J.R. Durig, J. Phys. Chem. 99 (1995) 578.
3. M. Traetteberg, P. Bakken, H. Hopt, J. Mol. Struct. 509 (1999) 213.
4. J.R. Durig, B.R. Drew, J. Mol. Struct. 509 (2001) 247.
5. M.O. Bulanin, J. Mol. Struct. 19 (1973) 59.
6. B.J. van der Veken, E.R. DeMunck, J. Chem. Phys. 97 (1992) 3060.
7. M.O. Bulanin, J. Mol. Struct. 347 (1995) 73.
8. W.A. Herrebout, B.J. van der Veken, J. Phys. Chem. 100 (1996) 9671.
9. G.A. Guirgis, X. Zhu, S. Bell, J.R. Durig, J. Phys. Chem. A 105 (2001) 363.
10. C. Moller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
11. K. Furic, J.R. Durig, Appl. Spectrosc. 42 (1988) 175.
12. F.A. Miller, B.M. Harney, Appl. Spectrosc. 24 (1970) 291.
13. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.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, 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.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98 (Revision A.7) Gaussian, Inc., Pittsburgh PA, 1998.
14. P. Pulay, Mol. Phys. 17 (1969) 197.
15. G.A. Guirgis, X. Zhu, Z. Yu, J.R. Durig, J. Phys. Chem. A 104 (2000) 4383.
16. R.D. Amos, Chem. Phys. Lett. 124 (1986) 376.
17. M.J. Frisch, Y. Yamaguchi, J.F. Gaw, H.F. Schaefer, J.S. Berkley, J. Chem. Phys. 84 (1986) 531.
18. G.W. Chantry, in: A. Anderson (Ed.), The Raman Effect, vol. 2, Marcel Dekker, New York, 1971.
19. J.M. Frish, Y. Yamagushi, J.F. Gaw, H.F. Schaefer III, J.S. Binkley, J. Chem. Phys. 84 (1986) 531.
20. P.L. Polavarapu, J. Chem. Phys. 94 (1990) 8106.
21. R.D. Amos, Phys. Lett. 124 (1986) 374.
22. W.A. Herrebout, B.J. van der Veken, A. Wang, J.R. Durig, J. Phys. Chem. 99 (1995) 578.
23. S. Bell, X. Zhu, G.A. Guirgis, J.R. Durig, J. Phys. Chem. Chem. Phys. 3 (2001) 776.
24. G.A. Guirgis, X. Zhu, J.R. Durig, Struct. Chem. 10 (1999) 445.
25. J.R. Durig, B.R. Drew, G.A. Guirgis, J. Raman Spectrosc. 32 (2001) 757.
26. G.A. Guirgis, B.R. Drew, J.J. Luangjamekom, S. Shen, J.R. Durig, J. Mol. Struct. 613 (2001) 15.
27. S. Bell, X. Zhu, G.A. Guirgis, J.R. Durig, J. Mol. Struct. 616 (2002) 135.