Results 1 to 10 of about 4,382 (191)

Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions [PDF]

Journal of Chemical Theory and Computation, 2018
The implementation, validation, and application of the multi-state VALBOND method for transition-metal-containing and hypervalent molecules are presented. This approach is particularly suited for molecules with unusual shapes and systems that need to be described by a superposition of resonance structures, each of which satisfies the octet rule.
Maurus H. Schmid, Akshaya Kumar Das, Clark R. Landis, Markus Meuwly   +3 more
openaire   +7 more sources

Are diazomethanes hypervalent molecules? Probably, but in an unexpected way!

, 2017
A recently published review on hypervalency[cite]10.1039/C5SC02076J[/cite] introduced a very simple way of quantifying the effect. One of the molecules which was suggested to be hypervalent using this method was diazomethane. Here I take a closer look.
Henry S. Rzepa
openaire   +2 more sources

ChemInform Abstract: Organic Synthesis via Hypervalent, Hypercoordinate Molecules

ChemInform, 1990
This review describes synthetic applications of “hypervalent”, “hypercoordinate” molecules of the Group 14 Group 17 elements, in which there is an expansion of the valence octet of the central atom. Reactions of penta- and hexa-coordinate silicon compounds are categorized into five types, and examples are presented to demonstrate (1) the activation of ...
Kohei Tamao
openaire   +5 more sources

Hypervalent molecules sulfurane (SH4) and persulfurane (SH6) [PDF]

Journal of the American Chemical Society, 1975
Gretchen M. Schwenzer, Henry F. Schaefer
openaire   +3 more sources

Are diazomethanes hypervalent molecules? An attempt into more insight by more “tuning” with substituents.

, 2017
Recollect the suggestion that diazomethane has hypervalent character[cite]10.1039/C5SC02076J[/cite]. When I looked into this, I came to the conclusion that it probably was mildly hypervalent, but on carbon and not nitrogen. Here I try some variations with substituents to see what light if any this casts.
Henry S. Rzepa
openaire   +2 more sources

Efficient Oxidative Dearomatisations of Substituted Phenols Using Hypervalent Iodine (III) Reagents and Antiprotozoal Evaluation of the Resulting Cyclohexadienones against T. b. rhodesiense and P. falciparum Strain NF54

Molecules, 2022
Quinones and quinols are secondary metabolites of higher plants that are associated with many biological activities. The oxidative dearomatization of phenols induced by hypervalent iodine(III) reagents has proven to be a very useful synthetic approach ...
Nina Scheiber, Gregor Blaser, Eva-Maria Pferschy-Wenzig, Marcel Kaiser, Pascal Mäser, Armin Presser   +5 more
doaj   +1 more source

σ-Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study. [PDF]

ACS Omega
Ibrahim MAA, Mahmoud AMM, Shehata MNI, Saeed RRA, Moussa NAM, Sayed SRM, Abd El-Rahman MK, Shoeib T.   +7 more
europepmc   +3 more sources

Charge-Shift Bonding in Xenon Hydrides: An NBO/NRT Investigation on HXeY···HX (Y = Cl, Br, I; X = OH, Cl, Br, I, CCH, CN) via H-Xe Blue-Shift Phenomena

Frontiers in Chemistry, 2020
Noble-gas bonding represents curiosity. Some xenon hydrides, such as HXeY (Y = Cl, Br, I) and their hydrogen-bonded complexes HXeY···HX (Y = Cl, Br, I; X = OH, Cl, Br, I, CN, CCH), have been identified in matrixes by observing H-Xe frequencies or its ...
Guiqiu Zhang, Yue Su, Xiaoran Zou, Lei Fu, Junjie Song, Dezhan Chen, Chuanzhi Sun   +6 more
doaj   +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., Eloy Ramos-Cordoba, István Mayer, Karadakov P., Pedro Salvador   +4 more
core   +4 more sources

2,2′-(Disulfanediyl)dibenzoic acid N,N-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title 1:1 solvate, C14H10O4S2·C3H7NO, features a twisted molecule of 2,2′-dithiodibenzoic acid (DTBA), with the central C—S—S—C torsion angle being −88.57 (6)°, and a molecule of dimethylformamide (DMF).
Sang Loon Tan, Edward R. T. Tiekink
doaj   +1 more source