Results 211 to 220 of about 2,056,277 (235)

A study of the target gas dependence on the collisional ionization mass spectra of some metastable and hypervalent molecules

International Journal of Mass Spectrometry and Ion Processes, 1985
Collisional ionization mass spectra of a fast beam of neutral molecules with ionization potentials in the range 4–5 eV have been obtained with a series of target gases, NO2, O2, N2 and He. Neutral beams were generated in a near resonant electron transfer process X+ +K(g) → X* + K+ where X+ is He2+, H3+, ND4+ or N2D7+.
Richard F. Porter, Gregory I. Gellene
openaire   +2 more sources

Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2001
The nature of bonding in several hypervalent molecules was analyzed at the ab initio SCF level using the recently proposed methodology based on the analysis of domain-averaged Fermi holes. The results of the analysis demonstrate that, for sufficiently flexible basis sets, the expansion of the valence shell does indeed take place for second row central ...
Jana Roithová, Robert Ponec
openaire   +2 more sources

Oligomeric Iodosylbenzene Sulfate:A Convenient Hypervalent Iodine Reagent for Oxidationof Organic Sulfides and Alkenes

, 2009
Oligomeric iodosylbenzene sulfate, (PhIO) 3 ·SO 3 , which can be formally considered as a partially depolymerized activated iodosylbenzene, is a readily available, stable, and water-soluble hypervalent iodine reagent that is useful for the oxidation of ...
M. Yusubov, Roza Y. Yusubova, Tatyana V. Funk, Ki-Whan Chi, V. Zhdankin   +4 more
semanticscholar   +1 more source

Bonding in ClF_n (n = 1−7) Molecules: Further Insight into the Electronic Structure of Hypervalent Molecules and Recoupled Pair Bonds

The Journal of Physical Chemistry A, 2009
As a result of new studies into the nature of hypervalent molecules, we identified a new type of bond called a recoupled pair bond. Hypervalency or hypercoordination was shown to arise by decoupling a pair of valence electrons, each of which becomes available to participate in a new bond.
David E. Woon, Lina Chen, Thorn H. Dunning   +2 more
openaire   +3 more sources

Program-Modulated Kinetics of Perovskite-Film Growth by Molecular "Thruster" for High-Efficiency and Stable Perovskite Solar Cells.

Angewandte Chemie
The rapid reaction between lead iodide (PbI2) and formamidinium iodide (FAI) complicates the fabrication of high-quality formamidinium lead iodide (FAPbI3) films.
Chuanshuai Han, Yeyong Wu, Guiying Xu, Xiaoxiao Wu, Jiacheng Xu, Tingting Xu, Shihao Huang, Yunxiu Shen, Zhiyun Cao, Weijie Chen, Xiaoping Xu, Yaowen Li   +11 more
semanticscholar   +1 more source

Chemical bonding in hypervalent molecules. The dominance of ionic bonding and negative hyperconjugation over d-orbital participation

Journal of the American Chemical Society, 1990
Does sulfur form six covalent bonds in CH{sub 3}SO{sub 2}Cl, F{sub 3}S{triple bond}N or carbon or phosphorus five bonds in F{sub 3}C=O{sup {minus}}, F{sub 3}P=O After a brief history of the viewpoints on hypervalent bonding and a comparison of analysis methods (with CH{sub 3}SO{sub 2}Cl as example), natural population and natural bond orbital analysis ...
P. Von Rague Schleyer, Alan E. Reed
openaire   +2 more sources

Stoichiometric and catalytic oxidations with hypervalent organo‐λ3‐iodanes

, 2007
Isolation, characterization, and reaction of the activated iodosylbenzene monomer, hydroxy(phenyl)iodonium ion, as a complex with 18-crown-6 (18C6) are reported.
M. Ochiai
semanticscholar   +1 more source

ChemInform Abstract: EFFECTIVELY HYPERVALENT MOLECULES. 2. LITHIUM CARBIDE (CLI5), LITHIUM CARBIDE E (CLI6), AND THE RELATED EFFECTIVELY HYPERVALENT FIRST ROW MOLECULES, CLI5‐NHN AND CLI6‐NHN

Chemischer Informationsdienst, 1983
AbstractWährend "CHs" und "CHg" nur als schwache Komplexe zwischen Methan und H‐Atomen existieren, wird für die Li‐Verbindungen (I) und (II) nach ab initio‐Berechnungen mit dem 3‐2lG Basis‐ Set und bei voller geometrischer Optimierung hoher Stabilibät gegen alle möglichen Dissoziationsreaktionen vorausgesagt.
P. VON R. SCHLEYER, E.‐U. + WUERTHWEIN, E. KAUFMAN, T. CLARK, J. A. POPLE   +4 more
openaire   +1 more source

Hypervalent iodine in organic synthesis. A novel route to the dihydroxyacetone side-chain in the pregnene series

, 1981
Treatment of pregnenolone (1) with PhIO and KOH in MeOH yields 3β,21-dihydroxypregn-5-en-20-one dimethyl acetal (2) from which a molecule of MeOH is lost to yield the C(17)–C(20) enol methyl ether (3) which may be epoxidized and hydrolysed to yield the C-
R. Moriarty, Lian S. John, P. Du
semanticscholar   +1 more source

Small molecule binding to an artificially created cavity at the active site of cytochrome c peroxidase.

Biochemistry, 1994
In the oxidized "ES" state of cytochrome c peroxidase, Trp-191 is reversibly oxidized to a stable cation free radical by the hypervalent heme. To explore the potential for engineering a binding site for heterocyclic compounds at this site, the mutant ...
M. M. Fitzgerald, M. J. Churchill, D. McRee, D. Goodin   +3 more
semanticscholar   +1 more source