Search Results - "Skancke, Per N."

Theoretical study of reaction pathways for F- + H3SiCHO by Schlegel, H. Bernhard, Skancke, Per N

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Computational Study of Isomerization Reactions of Silacyclopropene by Skancke, Per N, Hrovat, David A, Borden, Weston Thatcher

“…CASPT2//CASSCF and hybrid DFT calculations have found that the barrier to the concerted ring opening of silacyclopropene (1) to vinylsilylene (2) is lower than…”
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Computational Study of the Reaction between Singlet Silylene and Propene and of Rearrangement Reactions of Methylsilacyclopropane by Skancke, Per N

“…The reaction between singlet silylene and propene has been studied by CASPT2N/6-31G*//CASSCF/6-31G* and MP2/6-31G*//RHF/6-31G* calculations where also…”
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Ab Initio Calculations on the Preferred Mode of Ring Opening in Silacyclopropane by Skancke, Per N, Hrovat, David A, Borden, Weston Thatcher

“…CASSCF and CASPT2N/6-31G* calculations on silacyclopropane (1) find that the transition state for hydrogen migration in concert with ring opening, leading to…”
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A Theoretical Study of Two Forms of NCNCHCl and Their Interconversion, Relative Energies, and Infrared Spectra by Skancke, Per N

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Strain energy of three-membered rings: a new ultradiagonal definition as applied to silicon- and carbon-containing species by Skancke, Anne, Van Vechten, Deborah, Liebman, Joel F., Skancke, Per N.

“…Strain energies (SEs) in the 3-membered rings (CH 2) 2X and (SiH 2) 2X, where X is CH 2, NH, O and SiH 2, have been calculated by ab initio methods using the…”
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Evaluation of strain in heterosiliranes: Systematics, surprises, and problems by Liebman, Joel F., Skancke, Per N.

“…A series of different isodesmic and homodesmic reactions defining strain energies in 3‐membered rings are described and discussed. One isodesmic and one…”
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Theoretical study of the hydration reaction of ketene by Skancke, Per N

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Fluoride Affinities of Some Cyclic Silanes. A Theoretical Study by Skancke, Per N

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Structure and force fields of the isomers of dinitrogen dioxide by Skaarup, Steen, Skancke, Per N, Boggs, James E

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Structural aspects of a possible transannular interaction in silatranes and azasilatranes: An ab initio study by Dahl, Tor, Skancke, Per N.

“…Complete geometry optimizations using ab initio SCF/3‐21G* calculations were performed on silatrane and azasilatrane, on their fluoro derivatives, and on…”
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Interaction between Ethylene and Silene and the Possible Existence and Stability of Intermediates in the Thermal Decomposition Reaction of Silacyclobutane by Schaad, L. J., Skancke, Per N.

“…CASSCF(4,4), MR-CI and CASSCF(4,4)+MP2 calculations using the basis sets 3-21G* and 6-31G* have been performed in a study of the reaction between ethylene and…”
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The molecular structure of methyl(vinyl)- N-nitroamine reinvestigated by gas phase electron diffraction and ab initio MO calculations by Shishkov, Igor F., Vilkov, Lev V., Khristenko, Lyudmila V., Skancke, Per N.

“…The molecular structure of methyl(vinyl)- N-nitroamine has been reinvestigated by gas-phase electron diffraction and ab initio MO calculations. The…”
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The molecular structure of 2-chloroacrolein studied by gas electron diffraction, vibrational spectroscopy and ab initio MO calculations by Shishkov, Igor F., Vilkov, Lev V., Khristenko, Lyudmila V., Skancke, Per N.

“…The molecular structure of 2-chloroacrolein was reinvestigated by means of gas-phase electron diffraction, ab initio MO calculations and vibrational analysis…”
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The molecular structure of divinylketone studied by gas electron diffraction and ab initio MO calculations by Shishkov, Igor F., Vilkov, Lev V., Skancke, Per N.

“…The molecular structural parameters of divinyl ketone have been determined by gas electron diffraction and by ab initio MO calculations at the MP2 6-31 Gsu∗…”
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