scholarly journals Structural Conformers of (1,3-Dithiol-2-ylidene)ethanethioamides: The Balance between Thioamide Rotation and Preservation of Classical Sulfur–Sulfur Hypervalent Bonds

2014 ◽  
Vol 80 (1) ◽  
pp. 30-39 ◽  
Author(s):  
Pedro Fuertes ◽  
María García-Valverde ◽  
Ricardo Pascual ◽  
Teresa Rodríguez ◽  
Josefa Rojo ◽  
...  
Keyword(s):  
Hypervalent Bonds

scholarly journals Taming Hypervalent Bonds and Strained Rings for Catalysis and Synthesis

2014 ◽  
Vol 68 (7) ◽  
pp. 516-521 ◽  
Author(s):  
Florian de Nanteuil ◽  
Yifan Li ◽  
Maria Victoria Vita ◽  
Reto Frei ◽  
Eloisa Serrano ◽  
...  
Keyword(s):  
Hypervalent Bonds

121Sb and127I Mössbauer spectroscopic study on Sb-I hypervalent bonds in trigonal bipyramidal antimony(V) complexes

1994 ◽  
Vol 84 (1) ◽  
pp. 439-446 ◽  
Author(s):  
M. Takeda ◽  
M. Takahashi ◽  
Y. Yanagida ◽  
S. Kojima ◽  
K. -Y. Akiba ◽  
...  
Keyword(s):  
Spectroscopic Study ◽  
Trigonal Bipyramidal ◽  
Hypervalent Bonds

scholarly journals Electron density distributions of hypervalent bonds in pentacoordinate boron and carbon compounds

2002 ◽  
Vol 58 (s1) ◽  
pp. c353-c353
Author(s):  
D. Hashizume ◽  
M. Harakawa ◽  
M. Yasui ◽  
F. Iwasaki ◽  
Y. Yamamoto ◽  
...  
Keyword(s):  
Electron Density ◽  
Density Distributions ◽  
Carbon Compounds ◽  
Hypervalent Bonds

ChemInform Abstract: Taming Hypervalent Bonds and Strained Rings for Catalysis and Synthesis

ChemInform ◽  
2015 ◽  
Vol 46 (41) ◽  
pp. no-no
Author(s):  
Florian de Nanteuil ◽  
Yifan Li ◽  
Maria Victoria Vita ◽  
Reto Frei ◽  
Eloisa Serrano ◽  
...  
Keyword(s):  
Hypervalent Bonds

scholarly journals A Continuum from Halogen Bonds to Covalent Bonds: Where Do λ3 Iodanes Fit?

Inorganics ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 47 ◽  
Author(s):  
Seth Yannacone ◽  
Vytor Oliveira ◽  
Niraj Verma ◽  
Elfi Kraka
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Halogen Bonding ◽  
Covalent Bonding ◽  
Basis Set ◽  
Smooth Transition ◽  
Hypervalent Iodine ◽  
Covalent Bonds ◽  
Iodine Compounds ◽  
Hypervalent Bonds

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. Density functional theory with an augmented Dunning valence triple zeta basis set ( ω B97X-D/aug-cc-pVTZ) coupled with vibrational spectroscopy was utilized to study a diverse set of 34 hypervalent iodine compounds. This level of theory was rationalized by comparing computational and experimental data for a small set of closely-related and well-studied iodine molecules and by a comparison with CCSD(T)/aug-cc-pVTZ results for a subset of the investigated iodine compounds. Axial bonds in λ 3 -iodanes fit between the three-center four-electron bond, as observed for the trihalide species IF 2 − and the covalent FI molecule. The equatorial bonds in λ 3 -iodanes are of a covalent nature. We explored how the equatorial ligand and axial substituents affect the chemical properties of λ 3 -iodanes by analyzing natural bond orbital charges, local vibrational modes, the covalent/electrostatic character, and the three-center four-electron bonding character. In summary, our results show for the first time that there is a smooth transition between halogen bonding → 3c–4e bonding in trihalides → 3c–4e bonding in hypervalent iodine compounds → covalent bonding, opening a manifold of new avenues for the design of hypervalent iodine compounds with specific properties.

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