Detail of "377-93-5"

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Molecular Structures of Fluorinated Cyclobutenes: A Coupled-Cluster Investigation

Molecular Structures of Fluorinated Cyclobutenes: A Coupled-Cluster Investigation.Some chemicals with cas registry numbers like 377-93-5 are also used. Csaszar, Attila G. (Department of Theoretical Chemistry, Eoetvoes University, Budapest H-1518, Hung.In this article, certain chemicals are used. One of their cas registry numbers is 377-93-5 ). Journal of Physical Chemistry A, 108(11), 2002-2007 (English) 2004 American Chemical Society. CODEN: JPCAFH. ISSN: 1089-5639. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Section cross-reference(s): 75 Highly accurate equil. mol. structures were detd. for the mols. cyclobutene, 1,2-difluorocyclobutene, 1,2-dicyanocyclobutene, trans-3,4-difluorocyclobutene, 1,4,4-trifluorocyclobutene, 3,3,4,4-tetrafluorocyclobutene, 1,2-dichloro-3,3,4,4-tetrafluorocyclobutene, hexafluorocyclobutene, bicyclo[2.2.0]hex-1(4)-ene, and octafluorobicyclo[2.2.0]hex-1(4)-ene at the CCSD(T) level employing basis sets up to cc-pCVQZ. The resulting definitive structural parameters, those obtained with basis sets of at least cc-pVTZ quality, support several studies of these species employing microwave (MW) spectroscopy, at the best levels with an av. error of only ~3 MHz for the rotational consts. Nevertheless, the computations also point out inadequacies of some of the exptl. structural parameters. Vibrationally averaged distances and rotational consts. were obtained at the 6-31G* RHF level. Careful interpretation of the equil. and vibrationally averaged theor. results point out problems with gas electron diffraction (GED) studies of the mol. structure of hexafluorocyclobutene and 1,2-dichloro-3,3,4,4-tetrafluorocyclobutene. Most importantly, the computations prove that the length of the C-C bond opposite to the double bond becomes shorter upon fluorination and not longer, as the GED studies indicated. ..

Molecular Structures of Fluorinated Cyclobutenes: A Coupled-Cluster Investigation

Molecular Structures of Fluorinated Cyclobutenes: A Coupled-Cluster Investigation.Some chemicals with cas registry numbers like 377-93-5 are also used. Csaszar, Attila G. (Department of Theoretical Chemistry, Eoetvoes University, Budapest H-1518, Hung.In this article, certain chemicals are used. One of their cas registry numbers is 377-93-5 ). Journal of Physical Chemistry A, 108(11), 2002-2007 (English) 2004 American Chemical Society. CODEN: JPCAFH. ISSN: 1089-5639. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Section cross-reference(s): 75 Highly accurate equil. mol. structures were detd. for the mols. cyclobutene, 1,2-difluorocyclobutene, 1,2-dicyanocyclobutene, trans-3,4-difluorocyclobutene, 1,4,4-trifluorocyclobutene, 3,3,4,4-tetrafluorocyclobutene, 1,2-dichloro-3,3,4,4-tetrafluorocyclobutene, hexafluorocyclobutene, bicyclo[2.2.0]hex-1(4)-ene, and octafluorobicyclo[2.2.0]hex-1(4)-ene at the CCSD(T) level employing basis sets up to cc-pCVQZ. The resulting definitive structural parameters, those obtained with basis sets of at least cc-pVTZ quality, support several studies of these species employing microwave (MW) spectroscopy, at the best levels with an av. error of only ~3 MHz for the rotational consts. Nevertheless, the computations also point out inadequacies of some of the exptl. structural parameters. Vibrationally averaged distances and rotational consts. were obtained at the 6-31G* RHF level. Careful interpretation of the equil. and vibrationally averaged theor. results point out problems with gas electron diffraction (GED) studies of the mol. structure of hexafluorocyclobutene and 1,2-dichloro-3,3,4,4-tetrafluorocyclobutene. Most importantly, the computations prove that the length of the C-C bond opposite to the double bond becomes shorter upon fluorination and not longer, as the GED studies indicated. ..