Electron-diffraction investigation of the structure of the tetramethylene sulfone molecule

Naumov, V. A.; Semashko, V. N.; Shaidulin, S. A.

doi:10.1007/bf00743279

Cited by 1 publication

(1 citation statement)

References 5 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The sulfolane molecule (and the class of compounds) have extensive applications in the field of electrochemistry and battery technology. The planarity of the ring and puckerings were investigated using diffraction and spectrochemical analysis in the solid and liquid phases [ 57 , 58 , 59 , 60 , 61 , 62 ]. Despite these reports, a full description of the liquid state as well as unambiguous ring puckering is absent in the literature.…”

Section: Resultsmentioning

confidence: 99%

Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory

Roy

Kovalenko

2022

Molecules

View full text Add to dashboard Cite

The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the theory in solvation free energy (SFE) calculations of solutes in select solvents. The computed solvent site distribution profiles were compared with the all-atom molecular dynamics (MD) simulations, showing comparable performances. The computational results were compared against the structural parameters for liquids, whenever available, as well as against the experimental SFEs. The liquids are found to have local ordered structures held together via weak interactions in both the RISM and MD simulations. The 3D-RISM-KH computed SFEs are in good agreement with the benchmark values for the tetrahydrothiophene-S,S-dioxide, and showed comparatively larger deviations in the case of the SFEs in the tetrahydrofuran continuum.

show abstract