Results 11 to 20 of about 2,056,277 (235)
A quantitative definition of hypervalency [PDF]
, 2015 From the inception of Lewis’ theory of chemical bonding, hypervalency has remained a point of difficulty that has not been fully resolved by the currently accepted qualitative definition of this term.
Durrant, Marcus
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Acta Crystallographica Section E, 2014 The sulfathiazole molecule in the title 1:1 co-crystal, C9H9N3O2S2·C18H12N6, adopts an approximate L-shape [dihedral angle between the five- and six-membered rings = 86.20 (9)°] and features an intramolecular hypervalent S...O interaction [2.8666 (15) Å].
Hadi D. Arman +2 more
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Metal-free syn-dioxygenation of alkenes [PDF]
, 2013 Reactions employing inexpensive reagents from sustainable sources and with low toxicity are becoming increasingly desirable from an academic and industrial perspective.
Ashikari +60 more
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A Continuum from Halogen Bonds to Covalent Bonds: Where Do λ3 Iodanes Fit?
Inorganics, 2019 The intrinsic bonding nature of λ 3 -iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding.
Seth Yannacone +3 more
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, 2017 We call iodabenzene a cyclic (CH)5I molecule. A planar iodabenzene would have 8 π electrons, a situation best avoided by an out-of-plane distortion to a bird-like geometry.
Chakkingal Parambil, Priyakumari +3 more
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Ethyl 2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Acta Crystallographica Section E, 2010 The molecule of the title compound, C18H19NO3S, adopts an approximately planar conformation: the thiophene and phenyl rings form a dihedral angle of 8.13 (11)° while the ethyl ester group (r.m.s. deviation = 0.0217 Å)
Muhammad Naeem Khan +3 more
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Theoretical kinetic studies of Venus chemistry. Formation and destruction of SCl, SCl2, and HSCl [PDF]
Icarus 354, 114051, 2021, 2020 Accurate and thorough characterization of the chemistry of compounds containing the third-row elements sulfur and chlorine is critical for modeling the composition of the atmosphere of Venus. We have used a combination of ab initio quantum chemistry and kinetic theory to characterize a group of nine exothermic reactions that involve the exotic sulfur ...
arxiv +1 more source
The atomic orbitals of the topological atom [PDF]
, 2013 The effective atomic orbitals have been realized in the framework of Bader’s atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic ...
Bader R. F. W. +4 more
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A Class of Magnetic Topological Material Candidates with Hypervalent Bi Chains [PDF]
, 2022 The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave differently than they would in conventional solids.
arxiv +1 more source
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
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