Density functional studies of molecular polarizabilities. Part 5: cyclopropane and related compounds (cyclo-C2H4XH? where XH? = BH, AlH, GaH, CH2, SiH2, GeH2, NH, PH, AsH, O, S and Se)

1997 ◽  
Vol 2 (1) ◽  
pp. 255-262 ◽  
Author(s):  
A. Hinchliffe ◽  
H. J. S. Machado
Keyword(s):  
Density Functional ◽  
Functional Studies ◽  
Molecular Polarizabilities ◽  
Related Compounds

Density functional studies of molecular polarizabilities.

2000 ◽  
Vol 321 (1-2) ◽  
pp. 151-155 ◽  
Author(s):  
Alan Hinchliffe ◽  
Humberto J. Soscún Machado
Keyword(s):  
Density Functional ◽  
Functional Studies ◽  
Molecular Polarizabilities

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

2020 ◽  
Author(s):  
Tulin Okbinoglu ◽  
Pierre Kennepohl
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Functional Theory ◽  
Rotational Barriers ◽  
Td Dft ◽  
Nitrogen Bonds ◽  
X Ray Absorption ◽  
Related Compounds ◽  
And Chemical Properties

Molecules containing sulfur-nitrogen bonds, like sulfonamides, have long been of interest due to their many uses and chemical properties. Understanding the factors that cause sulfonamide reactivity is important, yet their continues to be controversy regarding the relevance of S-N π bonding in describing these species. In this paper, we use sulfur K-edge x-ray absorption spectroscopy (XAS) in conjunction with density functional theory (DFT) to explore the role of S<sub>3p</sub> contributions to π-bonding in sulfonamides, sulfinamides and sulfenamides. We explore the nature of electron distribution of the sulfur atom and its nearest neighbors and extend the scope to explore the effects on rotational barriers along the sulfur-nitrogen axis. The experimental XAS data together with TD-DFT calculations confirm that sulfonamides, and the other sulfinated amides in this series, have essentially no S-N π bonding involving S<sub>3p</sub> contributions and that electron repulsion and is the dominant force that affect rotational barriers.

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