Results 191 to 200 of about 2,056,277 (235)

Application of local-density functional theory to molecules containing a hypervalent bond

International Journal of Quantum Chemistry, 1991
The molecular and electronic structures of ADPO 1, a model thiapentalene 2, and [Xe2F3]+ have been calculated in the local-density functional (LDF) formalism with polarized double numerical basis sets. The molecules were calculated to have planar C2ν structures in agreement with experiment and in contrast to Hartree–Fock molecular-orbital calculations.
Anthony J. Arduengo, David A. Dixon
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Hypervalent Silicon and Phosphorus Atoms in Single Molecules: Synthesis and Properties of Phosphoranylalkoxysilicates and a Phosphoranyloxysilicate

Chemistry Letters, 2007
Abstract The first hypervalent compounds containing both a pentacoordinated silicon atom and a pentacoordinated phosphorus atom were synthesized by the cooperative three-component reaction of a phosphoranide, a silane, and THF accompanying the ring opening of THF, or by the nucleophilic addition of phosphoranylalkoxides to a silane ...
Hideaki Miyake, Takayuki Kawashima, Naokazu Kano   +2 more
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Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides.

Journal of Physical Chemistry A, 2014
It is well known that hypervalent molecules are more stable with very electronegative ligands such as fluorine. For example, while SF6 is uniquely stable and experimentally well characterized and many of the features of SF4 have been characterized ...
B. A. Lindquist, D. Woon, T. Dunning
semanticscholar   +1 more source

Sulfuranes Lacking Benzoannelation. Sulfuranes and Other Hypervalent Molecules Studied by ¹⁷O-NMR

The Journal of Organic Chemistry, 1999
The rates of hydrolysis of benzoannelated vs nonbenzoannelated sulfuranes, viz. 5 vs 3 or 5 vs 4, were compared. Benzoannelation was found to provide very modest kinetic stabilization. Crystal structures of sulfuranes 3 and 4 were obtained and compared with each other, with a dibenzoannelated sulfurane, 17, and with a non-sulfurane analogue of 4.
Peter Livant, Thomas R. Webb, William B. Lott, Zwei-Chang Ho   +3 more
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Generation of dihydrogen molecule and hydrosilylation of carbon dioxide catalyzed by zinc hydride complex: theoretical understanding and prediction.

Inorganic Chemistry, 2014
Generation of H2 from methanol/water and hydrosilylation of CO2 catalyzed by [tris(2-pyridylthio)methyl]zinc hydride [κ(3)-Tptm]ZnH 1 were investigated with DFT and MP2 methods.
M. Deshmukh, S. Sakaki
semanticscholar   +1 more source

The role of O(¹D) in the oxidation mechanism of ethylene by iodosobenzene and other hypervalent molecules

Physical Chemistry Chemical Physics, 2017
Terminal iodine–oxygen bonds are described as PhI → O(1D) dative bonds explaining the oxidation properties of iodosobenzene or other “hypervalent” species.
Shahriar N. Khan, Evangelos Miliordos
openaire   +3 more sources

Methionine-Specific Bioconjugation for Single-Molecule Force Spectroscopy of Cell Surface Proteins.

ACS Nano
Cell surface proteins play crucial roles in various cellular processes, including intercellular communication, adhesion, and immune responses. However, investigating these proteins using single-molecule force spectroscopy (SMFS) has been hindered by ...
Junsheng Zhang, Yang Li, Luofei Li, Ying Li, Yi Cao, Hai Lei   +5 more
semanticscholar   +1 more source

Remarkable Enhancement of Photoallylation of Aromatic Carbonyl Compounds with a Hypervalent Allylsilicon Reagent by Donor Molecules.

ChemInform, 2007
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Yutaka Nishigaichi, Akio Takuwa, Akira Suzuki   +2 more
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Thermodynamic stability and optimized structures of hypervalent molecules M2CN (M = Li, Na, K)

Thermochimica Acta, 1997
Abstract The hypervalent M2CN (M = Li, Na, K) molecules have been detected in the vapor at elevated temperatures over mixtures of alkali metals and sodium cyanide by means of Knudsen-effusion mass spectrometry. The experimentally obtained ionization energies were IP (Li2CN+) = 5.4 ± 0.2 eV, IP(Na2CN+) = 4.9 ± 0.2 eV and IP (K2CN+) = 4.0 ± 0.2 eV ...
Keiichi Yokoyama, Chao Wu, Paul von Ragué Schleyer, Hiroshi Kudo, Masashi Hashimoto   +4 more
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Effectively hypervalent molecules. 3. Hypermetalation involving sodium: ONa3, ONa4, HONa2, and HONa3

Journal of the American Chemical Society, 1984
Calculs MO ab initio montrant que les molecules ONa 3 et ONa 4 sont stables avec des liaisons Na-O un peu plus longues que dans Na 2 O et NaOH et que les 9eme et 10eme electrons de ces molecules hypervalentes interviennent dans la liaison metal-metal plutot que dans la liaison metal ...
Ernst Ulrich Wuerthwein, Paul von Ragué Schleyer   +1 more
openaire   +2 more sources