Five‐Membered Heterocycles with Two Heteroatoms: O and S Derivatives

Wilkins, D. J.

doi:10.1002/9783527637737.ch11

Cited by 2 publications

(2 citation statements)

References 242 publications

(189 reference statements)

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“…Although 1,2-dithiolane is a known compound, we are not aware of published studies concerning conformations or pseudorotation of the 1,2-dithiolane ring.…”

Section: Computational Results: 2d-pes Calculationsmentioning

confidence: 99%

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Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer–Pople Coordinates: Computation, Analysis, and Fitting

Paoloni

Rampino

Barone

2019

J. Chem. Theory Comput.

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Ring-puckering motion in 12 flexible cyclic molecules is investigated by calculation and analysis of two-dimensional potential-energy surfaces (PESs) using the so-called ring-puckering coordinates proposed by Cremer and Pople. The PESs are calculated by means of density-functional theory using a B2PLYP-D3BJ exchange− correlation functional with a maug-cc-pVTZ basis set, and results are compared to the available experimental and theoretical data. Special care is devoted to the aspect of symmetry in such two-dimensional PESs, which are here reported for the first time also for molecules whose planar form has symmetry lower than D 5h or C 2v . The issue of PES fitting and that of solving the nuclear dynamics using ring-puckering coordinates are also addressed. Analytical formulations of the computed PESs using suitable functional forms with a limited set of parameters are provided.

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“…Although 1,2-dithiolane is a known compound, we are not aware of published studies concerning conformations or pseudorotation of the 1,2-dithiolane ring.…”

Section: Computational Results: 2d-pes Calculationsmentioning

confidence: 99%

“…The 1,2-oxathiolane compound is known, but to the best of our knowledge the attention devoted to its physicochemical characterization has been scarce. The experimental photoelectron spectrum of 1,2-oxathiolane can be found in the literature .…”

Section: Computational Results: 2d-pes Calculationsmentioning

confidence: 99%