Advanced SearchSearch Tips
Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies
facebook(new window)  Pirnt(new window) E-mail(new window) Excel Download
 Title & Authors
Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies
Choi Kun-Sik Choi; Seung-Joon Kim;
  PDF(new window)
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.
Dioxetane;Cyclodisiloxane;Ab Initio;Aldehyde;Silanone;
 Cited by
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 3–4) and the discipline, Structural Chemistry, 2015, 26, 3, 887  crossref(new windwow)
Lay, T. H.; Yamada, T.; Tsai, P-L.; Bozzelli, J. W.; J. Phys. Chem. A., 1997, 101, 2471. crossref(new window)

Adam, W.; Baader, W. J.; J. Am. Chem. Soc., 1985, 107, 410. crossref(new window)

Dewar, M. J. S.; Thiel, W.; J. Am. Chem. Soc., 1975, 97, 3978. crossref(new window)

Harding, L. B.; Goddard III, W. A.; J. Am. Chem. Soc., 1980, 102, 439. crossref(new window)

Hilal, R.; Int. J. Quantum Chem., 1981, 19, 805. crossref(new window)

Yamaguchi, K.; Yabushita, S.; Fueno, T.; Chem. Phys. Lett., 1981, 78, 572. crossref(new window)

Hotokka, M.; Roos, B.; Siegbahn, P.; J. Am. Chem. Soc., 1983, 105, 5263. crossref(new window)

Chen, C.-C.; Fox, M. A.; J. Comput. Chem., 1983, 4, 488. crossref(new window)

Richardson, W. H.; J. Org. Chem., 1989, 54, 4677. crossref(new window)

Dorofeeva, O. V.; Thermochimica Acta, 1992, 194, 9. crossref(new window)

Lay, T. H.; Bozzelli, W.; Chemical Physics Letters., 1997, 268, 175. crossref(new window)

Zharinova, E. V.; Voloshin, A. I.; Kazakov, V. P.; J. Mol. Liqiuids., 2001, 91, 237. crossref(new window)

Skancke, P. N.; Fogarasi, G.; Boggs, J. E.; J. Mol. Struct, 1980, 62, 259. crossref(new window)

Kudo, T.; Nagase, S.; J. Am. Chem. Soc., 1985, 107, 2589. crossref(new window)

Kumar, P. N. V. P.; Wang, D.-X.; Lam, B.; Albright, T. A.; Jemmis, E.l D.; J. Mol. Struct., 1989, 194, 183. crossref(new window)

Liang, C.; Allen, L. C.; J. Am Chem. Soc., 1991, 113, 1878. crossref(new window)

Huzinaga, S.; J. Chem. Phys., 1965, 42, 1293. crossref(new window)

Dunning, T. H.; J. Chem. Phys., 1970, 53, 2823. crossref(new window)

Dunning, T. H.; J. Chem. Phys., 1971, 51, 716. crossref(new window)

Pulay, P.; In Modern Theoretical Chemistry, Schaefer, H. F.; Plenum, Ed.; New York, 1977, 4, 153.

Goddard, J. D.; Handy, N. C.; Schaefer, H. F.; J. Chem. Phys., 1979, 71, 1525. crossref(new window)

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). crossref(new window)

Brooks, B. R.; Laidig, W. D.; Saxe, P.; Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F.; J. Chem. Phys., 1980, 72, 4652. crossref(new window)

Scheiner, A. C.; Scuseria, G. E.; Rice, J. E.; Lee, T. J.: Schaefer, H. F. J. Chem. Phys. 1987, 87, 5361. crossref(new window)

Scuseria, G. E.; Chem. Phys. Lett., 1991, 176, 27. crossref(new window)

Saxe, P.; Yamaguchi, Y.; Schaefer, H. F.; J. Chem. Phys. 1987, 77, 5647. crossref(new window)

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. crossref(new window)

Streitwieser, A.;Heathcock, C. H.; Kosower, E. M.; Introduction to Organic Chemistry; Macmillan Pub., New York, U. S. A., 1992. crossref(new window)

Bogey, M.; Delcroix, B.; Walters, A.; Guillemin, J.-C.; J. Molecular Spectroscopy, 1996, 175, 421-428. crossref(new window)

Demartin, F.; Biagioli, M.; Strinna-Erre, L.; Panzanelli, Angelo.; Micera, G.; Inorganica Chimica Acta., 2000, 299, 123-127. crossref(new window)

Sanz, M. E.; Sanz, V. M.; Lopez, J. C.; Alonso, J. L.; Chem. Phys. Lett., 2001, 342, 31-38. crossref(new window)

Fink, M. J.; Haller, K. J.; West, R.; Michl, J.; J. Am Chem. Soc., 1984, 106, 822. crossref(new window)

Serra, S.; Cavazzoni, C.; Chiarotti, G. L.; Scandolo, S.; Tosatti, E.; Science, 1999, 284, 788. crossref(new window)

Frapper, G.; Saillard, J.-Y.; J. Am Chem. Soc., 2000, 122, 5367. crossref(new window)