Results 31 to 40 of about 2,066,464 (240)
Preparation and X-ray structure of 2-iodoxybenzenesulfonic acid (IBS) - a powerful hypervalent iodine(V) oxidant [PDF]
, 2018 The selective preparation of 2-iodoxybenzenesulfonic acid (IBS, as potassium or sodium salts) by oxidation of sodium 2-iodobenzenesulfonate with Oxone or sodium periodate in water is reported.
Mironova, Irina A. +7 more
core +2 more sources
Effective Atomic Orbitals: A Tool for Understanding Electronic Structure of Molecules [PDF]
, 2014 It is discussed that one can obtain effective atomic orbitals (AOs) in quite different theoretical frameworks of Hilbert-space and three-dimensional (3D) analyses.
Mayer, István
core +1 more source
Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po).
Physical Chemistry, Chemical Physics - PCCP, 2019 The ability of two NH3 ligands to engage in simultaneous chalcogen bonds to a hypervalent YF4 molecule, with Y = S, Se, Te, Po, is assessed via quantum calculations. The complex can take on one of two different geometries.
W. Zierkiewicz +3 more
semanticscholar +1 more source
Relationships between charge density response functions, exchange holes and localized orbitals [PDF]
, 2015 The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics.
Mussard, Bastien, Ángyán, János G.
core +3 more sources
Regioselective, catalytic 1,1-difluorination of enynes
Nature Chemistry, 2023 Hypervalent iodine catalysis remains a powerful method to enable geminal difluoromethylenation of alkenes. However, the scope is mainly limited to styrene derivatives.
Zi-Xuan Wang +5 more
semanticscholar +1 more source
Synthetic chemistry and biological activity of pentafluorosulphanyl (SF5) organic molecules [PDF]
, 2012 Acknowledgements We thank the European Commission for financial support (Industry Academia Partnerships and Pathways project “PET BRAIN”, Contract No 251482). S.A.
Altomonte, Stefano, Zanda, Matteo
core +1 more source
, 2010 We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem.
Andriy Zhugayevych +5 more
core +1 more source
Advanced Science, EarlyView.We report a general strategy for meta‐selective C–H arylation using aryl iodides and a Pd(II)/Pd(IV) catalytic system guided by a removable directing group. DFT and experimental studies reveal that counter anion tuning (acetate to trifluoroacetate) significantly enhances selectivity.
Jagrit Grover +6 more
wiley +1 more source
[SnF(bipy)(H2O)]2[SnF6], a mixed-valent inorganic tin(II)–tin(IV) compound
Acta Crystallographica Section E: Crystallographic CommunicationsIn the title compound, bis[aqua(2,2′-bipyridine)fluoridotin(II)] hexafluoridotin(IV), [SnF(C10H8N2)(H2O)]2[SnF6], an ionic mixed-valent tin(II)–tin(IV) compound, the bivalent tin atom is the center atom of the cation and the tetravalent tin atom is the ...
Natalia Röwekamp-Krugley, Hans Reuter
doaj +1 more source
Hartree–Fock perturbative corrections for total and reaction energies
, 2016 We have performed an assessment of the Hartree-Fock perturbative correction (HFPC) on a large and diverse set of molecules and reactions. Errors in both absolute and reaction energies with respect to converged secondary basis Hartree-Fock results are ...
Deng, Jia +2 more
core +1 more source