Gas-phase conformations of 3-buten-2-ol from density-functional theoretical results together with electron-diffraction and vibrational spectroscopic data

Journal of Physical Chemistry A

Volumn 105, Issue 6, 2001, Pages 1039-1049

  Shishkov, I F ^a   Shlykov, S ^a   Rousseau, B ^b   Peng, Z H ^a   Van Alsenoy, C ^c   Geise, H J ^d   Kataeva, O N ^a   Herrebout, W A ^a   Van Der Veken, B ^d  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b A E ARBUZOV INSTITUTE OF ORGANIC AND PHYSICAL CHEMISTRY   (Russian Federation)

^c MOSCOW STATE UNIVERSITY   (Russian Federation)

^d Department of Physics   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BUTENES; CHEMICAL BONDS; CONFORMATIONS; ELECTRON DIFFRACTION; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

BUTENOL; GAS PHASE CONFORMATION; TORSION ANGLE; VALENCE ANGLE;

ALCOHOLS;

EID: 0035242994     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002616g     Document Type: Article

References (56)

1. Smith, Z.; Carballo, N.; Wilson, E. B.; Marstokk, K.-M.; Mollcndal, H. J. Am. Chem. Soc. 1985, 107, 1951.
2. Kahn, S. D.; Pau, C. F.; Chamerlin, A. R.; Hehre, W. J. J. Am. Chem. Soc. 1987, 709, 650.
3. Kahn, S. D.; Hehre, W. J. J. Am. Chem. Soc. 1987, 709, 666.
4. Arnaud, P.; Armand, Y. C. R. Hebd. Se ances Ac ad. Sci. 1961, 253, 1547.
5. Armand, Y.; Arnaud, P. Ann. Cliim. (Paris) 196-1, 9, 433.
6. IUPAC. Nomenclature of Organic Chemistry, Section E: Stereochemistry, Recommendations; Pergamon Press: Oxford, U.K., 1974.
7. Murty, A. N.; Curl, R. F., Jr. J. Chem. Phys. 1967, 46, 4176.
8. Horn, A.; Marstokk, K.-M.; Mollendal, H.; Priebe, H. Ada Chem. Scand. 1983, A37, 679.
9. Vanhoutegem, F.; Pyckhout, W.; Van Alsenoy, C.; Van den Enden, L.; Geise, H. J. J. Mol. Struct. 1986, 140, 33.
10. Kondo, S.; Hirota, E.; Morino, Y. J. Mol. Speclrosc. 1968,28,471.
11. Van Hemelrijk, D.; Van den Enden, L.; Geise, H. J.; Sellers, H. L.; Schäfer, L. J. Am. Chem. Soc. 1980, 702, 2189.
12. Geise, H. J.; Pyckhout, W. In Stereochemical Application of Gas-Phase Electron Diffraction; Hargittai, I., Hargittai, M., Eds.; VCH Publishers: Deerfield Beach, FL, 1988; Vol. 1, Chapter 10.
13. Schäfer, L.; Ewbank, J. D.; Siam, K.; Chiu, N. S.; Sellers, H. L. In Stereochemical Application of Gas-Phase Electron Diffraction; Hargittai, I., Hargittai, M., Eds.; VCH Publishers: Deerfield Beach, FL, 1988; Vol. 1, Chapter 9.
14. Schäfer, L. J. Mol. Struct. 1983, 700, 51.
15. Pyckhout, W.; Horemans, N.; Van Alsenoy, C.; Geise, H. J.; Rankin, D. W. H. J. Mol. Struct. 1987, 756, 315.
16. Pyckhout, W.; Van Alsenoy, C.; Geise, H. J.; Van der Veken, B.; Pieters, G. J. Mol. Struct. 1985, 130, 335.
17. Pyckhout, W.; Van Alsenoy, C.; Geise, H. J.; Van der Veken, B.; Coppens, P.; Traetteberg, M. J. Mol. Struct. 1986, 147, 85.
18. De Smedt, J.; Vanhouteghem, F.; Van Alsenoy, C; Geise, H. J.; Van der Veken, B.; Coppens, P. J. AM. Struct. 1989, 795, 227.
19. Wang, Y.; De Smedt, J.; Coucke, J.; Van Alsenoy, C.; Geise, H. J. J. Mol. Struct. 1993, 299, 43.
20. Mack, H. G.; Oberhammer, H. THEOCHEM 1992, 258, 197.
21. De Smedt, J.; Vanhouteghem, F.; Van Alsenoy, C.; Geise, H. J.; Schäfer, L. THEOCHEM 1992, 259, 289.
22. Peng, Z. H.; Shlykov, S.; Van Alsenoy, C.; Geise, H. J.; Sluyts, E.; Van der Veken, B. J. Phys. Chein. 1995, 99, 10201.
23. Wu, G.; Shlykov, S.; Van Alsenoy, C.; Geise, H. J.; Sluyts, E.; Van der Veken, B. J. J. Phys. Chem. 1995, 99, 8589.
24. Wu, G.; Shlykov, S.; Van Alsenoy, C.; Geise, H. J.; Sluyts, E.; Van der Veken, B. J. J. Phys. Chem. 1996, 100, 11620.
25. Shlykov, S.; Tremmel, J.; Van Loock, J.; Geise, H. J. J. Mol. Struct. 1997, 413-414, 579.
26. Tamagawa, K.; lijima, T.; Kimura, M. J. Mol. Struct. 1976, 30, 243.
27. Van Loock, J.; Van den Enden, L.; Geise, H. J. J. Phys. E: Sci. Instrum. 1983, 16, 255.
28. Forster, H. R. J. Appl. Phys. 1970, 41, 5344.
29. Ross, A. W.; Fink, M.; Hilderbrandt, R. International Tables for Crystallography; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1992; Vol. 4, p 245.
30. Tavard, C.; Nicolas, D.; Rouault, M. J. Chiin. Phys.-Chim. Biol. 1964, 40, 1686.
31. Van den Enden, L.; Van Laere, E.; Geise, H. J.; Mylhoff, F. C.; Spelbos, A. Bull. Soc. Chim. Belg. 1976, 85, 735.
32. Pulay, P. Mol. Phys. 1969, 17, 197.
33. Pulay, P. Theor. Chim. Ada 1979, 50, 299.
34. Pulay, P. In Modern Theoretical Chemistry; Schäfer, H. F., Ill, Ed.; Plenum Press: New York, 1977; Vol. 4, p 154 ff.
35. Van Alsenoy, C.; Peelers, A. THEOCHEM 1993, 256, 18.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; HeadGordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
37. Aspiala, A.; Loua, T.; Murto, J.; Räsänen, M. J. Chem. Phys. 1983, 79,4183.
38. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550.
39. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971,54, 724.
40. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 50, 2257.
41. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098.
42. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter 1988, 37, 785.
43. Becke, A. D. J. Chem. Phys. 1993, 9S, 5648.
44. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
45. Becke, A. D. In Modem Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, Singapore, 1995.
46. Schäfer, L. J. Mol. Struct. 1983, 100, 51.
47. Murto, J.; Räsänen, M.; Aspiala, A.; Homanen, L. J. Mol. Struct. 1983, 92, 45.
48. Nishio, M.; Hirota, M.; Umezawa, Y. The C7//TI interaction; Wiley. VCH: New York, 1998.
49. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
50. Van der Veken, B. J. In Computing Applications in Molecular Spectroscopy; George, W. O., Steele, D., Eds.; The Royal Society of Chemistry: Cambridae, U.K., 1995; pp 105-179.
51. Van der Veken, B. J.; Herrebout, W. A.; Liefooghe, H. H. J. Mol. Struct. 1992, 268, 293.
52. Van der Veken, B. J. In Vibrational Spectra and Structure, A Series of Advances, Vol. 15; Durig, J. R., Ed.; Eisevier: Amsterdam, The Netherlands, 1986; pp 313-400.
53. Sipachev, V. A. Advances in Molecular Structure Research; JAI Press: New York, 1999; Vol. 5, pp 263-311.
54. Cyyin, S. J. Molecular Vibrational and Mean Square Amplitudes; Universitet Forlaget: Oslo, Norway, 1968.
55. Sadova, N. I.; Ivanov, A. A.; Popik, M. V.; Shishkov, I. F.; Vilkov, L. V.; Pankrushev, Yu. A. Zli. Stmkt. Khim. 1989, 30, 56.
56. Hamilton, W. C. Statistics in Physical Science; Estimation, Hypothesis Testing and Least-Squares; Roland Press Co.: New York, 1964.