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http://dx.doi.org/10.5012/jkcs.2003.47.4.325

Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies  

Choi Kun-Sik Choi (Department of Chemistry, Han Nam University)
Seung-Joon Kim (Department of Chemistry, Han Nam University)
Publication Information
Journal of the Korean Chemical Society / v.47, no.4, 2003 , pp. 325-333 More about this Journal
Abstract
The geometrical parameters, vibrational frequencies, and relative energies for 1,2-, 1,3-dioxetanes, and 1,3-cyclodisiloxane have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The geometries have been optimized at the self-consistent field(SCF), the single and double excitation configuration interaction(CISD), the coupled cluster with single and double excitation(CCSD), and the CCSD with connected triple excitations[CCSD(T)] levels of theory. The highest level of theory employed in this study is TZ2P CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization energies for 1,2- and 1,3-isomers.
Keywords
Dioxetane; Cyclodisiloxane; Ab Initio; Aldehyde; Silanone;
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1 Lay, T. H.; Yamada, T.; Tsai, P-L.; Bozzelli, J. W.; J. Phys. Chem. A., 1997, 101, 2471.   DOI   ScienceOn
2 Adam, W.; Baader, W. J.; J. Am. Chem. Soc., 1985, 107, 410.   DOI
3 Dewar, M. J. S.; Thiel, W.; J. Am. Chem. Soc., 1975, 97, 3978.   DOI
4 Harding, L. B.; Goddard III, W. A.; J. Am. Chem. Soc., 1980, 102, 439.   DOI   ScienceOn
5 Kudo, T.; Nagase, S.; J. Am. Chem. Soc., 1985, 107, 2589.   DOI   ScienceOn
6 Kumar, P. N. V. P.; Wang, D.-X.; Lam, B.; Albright, T. A.; Jemmis, E.l D.; J. Mol. Struct., 1989, 194, 183.   DOI   ScienceOn
7 Liang, C.; Allen, L. C.; J. Am Chem. Soc., 1991, 113, 1878.   DOI   ScienceOn
8 Huzinaga, S.; J. Chem. Phys., 1965, 42, 1293.   DOI
9 Dunning, T. H.; J. Chem. Phys., 1970, 53, 2823.   DOI
10 Dunning, T. H.; J. Chem. Phys., 1971, 51, 716.   DOI   ScienceOn
11 Pulay, P.; In Modern Theoretical Chemistry, Schaefer, H. F.; Plenum, Ed.; New York, 1977, 4, 153.
12 Goddard, J. D.; Handy, N. C.; Schaefer, H. F.; J. Chem. Phys., 1979, 71, 1525.   DOI
13 Zharinova, E. V.; Voloshin, A. I.; Kazakov, V. P.; J. Mol. Liqiuids., 2001, 91, 237.   DOI   ScienceOn
14 Skancke, P. N.; Fogarasi, G.; Boggs, J. E.; J. Mol. Struct, 1980, 62, 259.   DOI
15 Sanz, M. E.; Sanz, V. M.; Lopez, J. C.; Alonso, J. L.; Chem. Phys. Lett., 2001, 342, 31-38.   DOI
16 Bogey, M.; Delcroix, B.; Walters, A.; Guillemin, J.-C.; J. Molecular Spectroscopy, 1996, 175, 421-428.   DOI   ScienceOn
17 PSI 2.0.8: Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remingtion, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Rermann, J. T.; Allen, W. D.; Brocks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M.; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F.; PSITECH Inc. Watkinssvills, GA.U.S.A. 1994.   DOI   ScienceOn
18 Demartin, F.; Biagioli, M.; Strinna-Erre, L.; Panzanelli, Angelo.; Micera, G.; Inorganica Chimica Acta., 2000, 299, 123-127.   DOI
19 Fink, M. J.; Haller, K. J.; West, R.; Michl, J.; J. Am Chem. Soc., 1984, 106, 822.   DOI   ScienceOn
20 Hilal, R.; Int. J. Quantum Chem., 1981, 19, 805.   DOI
21 Yamaguchi, K.; Yabushita, S.; Fueno, T.; Chem. Phys. Lett., 1981, 78, 572.   DOI   ScienceOn
22 Hotokka, M.; Roos, B.; Siegbahn, P.; J. Am. Chem. Soc., 1983, 105, 5263.   DOI
23 Chen, C.-C.; Fox, M. A.; J. Comput. Chem., 1983, 4, 488.   DOI   ScienceOn
24 Brooks, B. R.; Laidig, W. D.; Saxe, P.; Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F.; J. Chem. Phys., 1980, 72, 4652.   DOI
25 Richardson, W. H.; J. Org. Chem., 1989, 54, 4677.   DOI
26 Dorofeeva, O. V.; Thermochimica Acta, 1992, 194, 9.   DOI   ScienceOn
27 Lay, T. H.; Bozzelli, W.; Chemical Physics Letters., 1997, 268, 175.   DOI   ScienceOn
28 Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer III, H. F.; A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory, (Oxfod University Press, New York, 1994).   DOI
29 Scheiner, A. C.; Scuseria, G. E.; Rice, J. E.; Lee, T. J.: Schaefer, H. F. J. Chem. Phys. 1987, 87, 5361.   DOI   ScienceOn
30 Scuseria, G. E.; Chem. Phys. Lett., 1991, 176, 27.   DOI
31 Frapper, G.; Saillard, J.-Y.; J. Am Chem. Soc., 2000, 122, 5367.   DOI   ScienceOn
32 Saxe, P.; Yamaguchi, Y.; Schaefer, H. F.; J. Chem. Phys. 1987, 77, 5647.   DOI   ScienceOn
33 Streitwieser, A.;Heathcock, C. H.; Kosower, E. M.; Introduction to Organic Chemistry; Macmillan Pub., New York, U. S. A., 1992.   DOI   ScienceOn
34 Serra, S.; Cavazzoni, C.; Chiarotti, G. L.; Scandolo, S.; Tosatti, E.; Science, 1999, 284, 788.   DOI