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Articles 1 - 20 of 20
Full-Text Articles in Chemistry
Potential Energy Surfaces For The Reaction Si (Silicon) + H2o (Water), Shogo Sakai, Mark S. Gordon, Kenneth D. Jordan
Potential Energy Surfaces For The Reaction Si (Silicon) + H2o (Water), Shogo Sakai, Mark S. Gordon, Kenneth D. Jordan
Mark S. Gordon
The potential energy surfaces for the reactions of silicon atom (ID and 3P) with the water molecule were calculated by ab initio self-consistent field (SCF) methods. The transition states for the insertion of silicon atom into the D--H bond of water were also calculated by the multiconfigurational SCF method. It is found that the crossing point of the singlet and triplet surfaces along the insertion reaction paths is near the transition state for the triplet rearrangement from the Si:OH2 complex to HSiOH. The potential energy surfaces for the 1,2-hydrogen migration HSiOH- H2Si0 in the singlet and triplet states and the …
Polymer Science In Romania I: "Petru Poni" Institute Of Macromolecular Chemistry, Iasi, Romania, Otto Vogl, Cristofor I. Simionescu, Ioan I. Negulescu
Polymer Science In Romania I: "Petru Poni" Institute Of Macromolecular Chemistry, Iasi, Romania, Otto Vogl, Cristofor I. Simionescu, Ioan I. Negulescu
Otto Vogl
No abstract provided.
U.S.-Japan Seminar: "Synthesis, Properties And Reactions Of Specialty Polymers", Otto Vogl, Hiroshi Sumitomo
U.S.-Japan Seminar: "Synthesis, Properties And Reactions Of Specialty Polymers", Otto Vogl, Hiroshi Sumitomo
Otto Vogl
No abstract provided.
31st International Congress Of Pure And Applied Chemistry, Sofia, Bulgaria,1987, Otto Vogl, Ivan Shopov, Ivan Panayotov
31st International Congress Of Pure And Applied Chemistry, Sofia, Bulgaria,1987, Otto Vogl, Ivan Shopov, Ivan Panayotov
Otto Vogl
No abstract provided.
Polymer Science In Czechoslovakia Ii: Universities In The Czech Socialist Republic, Otto Vogl, Jaroslav Kralicek, Miroslav Schatz, Petr Vondracek
Polymer Science In Czechoslovakia Ii: Universities In The Czech Socialist Republic, Otto Vogl, Jaroslav Kralicek, Miroslav Schatz, Petr Vondracek
Otto Vogl
No abstract provided.
Relative Energies Of Silaethylene And Methylsilylene, Roger S. Grev, Gustavo E. Scuseria, Andrew C. Scheiner, Henry F. Schaefer Iii, Mark S. Gordon
Relative Energies Of Silaethylene And Methylsilylene, Roger S. Grev, Gustavo E. Scuseria, Andrew C. Scheiner, Henry F. Schaefer Iii, Mark S. Gordon
Mark S. Gordon
The energy difference between silaethylene (H2Si=CH2) and methylsilylene (SiHMe) has been determined with ab initio quantum chemical techniques. Large basis sets and a variety of methods for the inclusion of electron correlation effects have been employed. In direct contrast to the recent theoretical and experimental results of Shin, Irikura, Beauchamp, and Goddard, which suggested silaethylene was 10 kcaljmol more stable than methylsilylene, we find the energy difference to be nearer 4 kcal/mol.
Slip, Twinning, And Fracture At A Grain Boundary In The L12 Ordered Structure—Aς = 9 Tilt Boundary, Alexander H. King, M. H. Yoo
Slip, Twinning, And Fracture At A Grain Boundary In The L12 Ordered Structure—Aς = 9 Tilt Boundary, Alexander H. King, M. H. Yoo
Alexander H. King
The role of interaction between slip dislocations and a Σ = 9 tilt boundary in localized microplastic deformation, cleavage, or intergranular fracture in the Li2 ordered structure has been analyzed by using the anisotropic elasticity theory of dislocations and fracture. Screw superpartials cross slip easily at the boundary onto the (1$\overline 1$1) and the (001) planes at low and high temperatures, respectively. Transmission of primary slip dislocations onto the conjugate slip system occurs with a certain degree of difficulty, which is eased by localized disordering. When the transmission is impeded, cleavage fracture on the ($\overline 1$11) plane is predicted to …
Iupac “Macro 87” In Merseburg (Gdr) Linking Tradition And Future In Polymer Science, Otto Vogl, Burkart Philipp
Iupac “Macro 87” In Merseburg (Gdr) Linking Tradition And Future In Polymer Science, Otto Vogl, Burkart Philipp
Otto Vogl
No abstract provided.
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Mark S. Gordon
We have demonstrated that a wide variety of pentacoordinate silicon anions (siliconates) should be stable and can be prepared by combining the predictive powers of MNDO and ab initio computational methods and the flowing afterglow (FA) experimental technique. MNDO has been used to compute the anion affinities of 91 siliconates; all but five of these are predicted to be stable with respect to the loss of an anion. Twenty-four siliconates, most of them previously unreported, have been prepared and studied in the FA. The MNDO predictions were, in general, consistent with the experimental results and with trends previously reported by …
A Comprehensive Method To Characterize Mixed Conduction Electrolytes, Michael P. Setter, J. Bruce Wagner Jr.
A Comprehensive Method To Characterize Mixed Conduction Electrolytes, Michael P. Setter, J. Bruce Wagner Jr.
Michael P. Setter
Determination of the electrical characteristics of an electrolyte is vitally important to the design of battery materials and sensors. A wide variety of parameters are available from both dc and ac measurements. Through the use of computer control and a custom multiplexor, we can perform dc polarization and ac impedance measurements on a sample, without replacing electrodes.
Theoretical Studies Of Silabicyclobutanes And Silacyclobutenes, Cnsi4-Nh6 (N = 0-4), Jerry A. Boatz, Mark S. Gordon
Theoretical Studies Of Silabicyclobutanes And Silacyclobutenes, Cnsi4-Nh6 (N = 0-4), Jerry A. Boatz, Mark S. Gordon
Mark S. Gordon
The geometries of the silicon-substituted bicyclobutanes and cyclobutenes c.Si4-.H6 are predicted by using the 3-21G(d) basis set and SCF wave functions. Strain energies and heats of formation are predicted by using MP2/6-31G(d) energies in conjunction with the appropriate homodesmic reactions. Bent bond lengths are calculated by tracing the path of maximum electron density connecting two nuclei, with the 6-31 G(2d) basis set at the 3-21 G(d) structures.
Potentially Aromatic Metallocycles, Kim K. Baldridge, Mark S. Gordon
Potentially Aromatic Metallocycles, Kim K. Baldridge, Mark S. Gordon
Mark S. Gordon
Ab initio molecular orbital theory is used to characterize a series of metal-substituted benzene and cyclopentadiene structures, with the heteroatom taken from the block in the periodic table bounded by groups IV-VI and periods 2-5. Structures are predicted with the 3-21G* basis set and SCF wave functions. The calculated bond lengths and bond angles are in general within 0.04 A and 2°, respectively, of the available experimental values. As a measure of the de localization stabilization, !::.£and t::..H0 values for the appropriate bond separation and superhomodesmic reactions are calculated with 3-21 G* Hartree-Fock energies for these compounds and some smaller …
Theoretical Study Of The Decomposition Of Five-Coordinate Silicon Anions, Larry P. David, Larry W. Burggraf, Mark S. Gordon
Theoretical Study Of The Decomposition Of Five-Coordinate Silicon Anions, Larry P. David, Larry W. Burggraf, Mark S. Gordon
Mark S. Gordon
We have performed a theoretical study of the decomposition of the five-coordinate silicon anions (siliconates) H3(CH3)SiOH- and (CH3) 4SiOH-. These ions can be formed from hydroxide ion attack on methylsilane or tetramethylsilane, respectively. Both MNDO and ab initio calculations show that removal of methane from the five-coordinate structure is likely, via a transfer of the proton from the OH group to an adjacent methyl substituent. This process we term anionic dissociative proton transfer, because the transition state is one in which the methyl group being removed is almost completely dissociated to methide ion before the proton transfer takes place. This …
Algorithms And Accuracy Requirements For Computing Reaction Paths By The Method Of Steepest Descent, Bruce C. Garrett, Michael J. Redmon, Rozeanne Steckler, Donald G. Truhlar, Kim K. Baldridge, David Bartol, Michael W. Schmidt, Mark S. Gordon
Algorithms And Accuracy Requirements For Computing Reaction Paths By The Method Of Steepest Descent, Bruce C. Garrett, Michael J. Redmon, Rozeanne Steckler, Donald G. Truhlar, Kim K. Baldridge, David Bartol, Michael W. Schmidt, Mark S. Gordon
Mark S. Gordon
We present several algorithms for computing minimum energy reaction paths by the method of steepest descents of the potential energy and for interpolating reaction-path potentials. The algorithms are suited for use with global analytic potential surfaces or ab initio calculations of energies and gradients. The efficiencies of the various algorithms are demonstrated and compared by applications to several test cases.
Substituted Silabenzenes, Kim K. Baldridge, Mark S. Gordon
Substituted Silabenzenes, Kim K. Baldridge, Mark S. Gordon
Mark S. Gordon
Ab initio calculations have been carried out on a group of substituted monosilabenzenes. Twelve different substituents are considered (Cl, F, SH, OH, PH2, NH2, CH3, SiH3, N02, CN, OCH3, COOH), each placed in the four unique positions on the ring. The relative energies and stabilities, aromaticities (as measured by bond separation reactions), electron density distributions, and dipole moments of these compounds are considered and discussed with the aid of density difference plots.
Structure And Bonding In Cycloalkanes And Monosilacycloalkanes, Jerry A. Boatz, Mark S. Gordon, Richard L. Hilderbrandt
Structure And Bonding In Cycloalkanes And Monosilacycloalkanes, Jerry A. Boatz, Mark S. Gordon, Richard L. Hilderbrandt
Mark S. Gordon
The structural parameters and vibrational frequencies are predicted for the cycloalkanes C.H2• and silacycloalkanes SiC,_1H2n, n = 3-6, using the 3-21G* basis set and SCF wave functions. Bent bond lengths are predicted by tracing the paths of maximum electron density connecting atomic centers. Strain energies and heats of formation are predicted for these compounds and some smaller acyclic alkylsilanes by using MP2/6-31G(d) energies at the 3-21G* geometries and the appropriate homodesmic reactions.
Theoretical Study Of The Lowest Triplet Potential Energy Surface Of Silasilene, Shiro Koseki, Mark S. Gordon
Theoretical Study Of The Lowest Triplet Potential Energy Surface Of Silasilene, Shiro Koseki, Mark S. Gordon
Mark S. Gordon
Bent silasilene, SiSiH2 (C,, 3A"), which has been reported as a global minimum on the lowest triplet potential energy surface of Si2H2, is found to be higher in energy than planar silasilene (C2v, 3A2) by about 2 kcaljmol at the MP4SDTQ/6-31 ++G(d,p) level, suggesting that triplet silasilene (still the global minimum) must have a planar geometry. Trans-bent HSiSiH (C2h, 3Au) should be the most stable triplet disilyne, instead of the twisted structure reported earlier, while the cis-bent structure (C., 3 A") might be observable.
Vibrational Frequencies And Intensities Of H‐Bonded And Li‐Bonded Complexes. H3n⋅⋅Hcl And H3n⋅⋅Licl, M. M. Szczesniak, I. J. Kurnig, Steve Scheiner
Vibrational Frequencies And Intensities Of H‐Bonded And Li‐Bonded Complexes. H3n⋅⋅Hcl And H3n⋅⋅Licl, M. M. Szczesniak, I. J. Kurnig, Steve Scheiner
Steve Scheiner
The geometries, energetics, and vibrational spectra are calculated for the two complexes at the SCF and correlated MP2 levels using the 6‐31G∗∗ basis set, augmented by a second set of d functions on Cl. While correlation represents an important factor in the binding of H3 N⋅⋅HCl, it contributes little to the stronger Li bond. Unlike the HCl stretch νs which decreases substantially in frequency and is greatly intensified in H3 N⋅⋅HCl, the frequency of the LiCl stretch undergoes an increase and little change is noted in its intensity, conforming to prior spectral measurements. The intensities of the …
Optimized Spectroscopic Signal Estimates Using Integration And Matched Filters, Stephen E. Bialkowski
Optimized Spectroscopic Signal Estimates Using Integration And Matched Filters, Stephen E. Bialkowski
Stephen E. Bialkowski
This paper examines theories of signal processing as applied to peak magnitude estimation in absorption and emission spectroscopy. Signals obtained from Fourier transform, fixed wavelength, and scanning dispersive instruments are modeled in terms of the time required to obtain a spectrum. The differences between these techniques and the signal processing procedures that should be used for each technique are characterized for a Lorentzian spectral feature. Including the time required to scan over a range of optical frequencies results in optimal signal processing procedures that are different from those previously supposed. In particular, it is found that the optimal matched filter …
Incorporation Of A Product Of Mevalonic Acid Metabolism Into Proteins Of Chinese Hamster Ovary Nuclei, Michael Sinensky, L. A. Beck, T. Hosick
Incorporation Of A Product Of Mevalonic Acid Metabolism Into Proteins Of Chinese Hamster Ovary Nuclei, Michael Sinensky, L. A. Beck, T. Hosick
Michael Sinensky
We have examined the nuclear localization of isoprenylated proteins in CHO-K1 cells labeled with [14C]mevalonate. Nuclear proteins of 68, 70, and 74 kD, posttranslationally modified by an isoprenoid, are also components of a nuclear matrix-intermediate filament preparation from CHO cells. Furthermore, the 68-, 70-, and 74-kD isoprenylated polypeptides are immunoprecipitated from cell extracts with two different anti-lamin antisera. Based on exact two-dimensional comigration with lamin B, both from rat liver lamin and CHO nuclear matrix-intermediate filament preparations, and its immunoprecipitation with anti-lamin antisera, we conclude that the 68-kD isoprenylated protein found in nuclei from [14C]mevalonate-labeled CHO cells is lamin B. …