Effects of Empirical Dispersion Energy on the Geometrical Parameters and Relative Energy of a Salicylideneaniline Molecular Switch in the Solid State
(2018) Crystals — Vol. 8, n° 3, p. 125 (2018)
Files
article4.pdf
Open Access - Adobe PDF
- 555.75 KB
Details
- Authors
- Abstract
- The geometries of the enol (E) and keto (K) forms of a crystalline salicylideneaniline molecular switch,(E)-2-methoxy-6-(pyridine-3-yliminomethyl) phenol (PYV3), have been determined using periodic density functional theory (DFT) calculations with a variety of exchange-correlation functionals (XCFs). They are compared to X-ray diffraction (XRD) data as well as to geometries obtained using empirical dispersion energy in the form of the second iteration of Grimme's scheme, either with its original parameters (DFT-D2) or with parameters revised for the solid state (DFT-D*). Using DFT, a good agreement with experiment on the unit cell parameters is obtained with the PBEsol, PBEsol0, and ωB97X XCFs. DFT-D2 contracts the unit cell too much with all considered XCFs, whereas DFT-D* lessens this effect thus allowing B3LYP, PBE, and PBE0 to achieve reasonable …
- Affiliations
Citations
QUERTINMONT, J., Leyssens, T., Wouters, J., & Champagne, B. (2018). Effects of Empirical Dispersion Energy on the Geometrical Parameters and Relative Energy of a Salicylideneaniline Molecular Switch in the Solid State. Crystals, 8(3), 125. https://hdl.handle.net/2078.5/53465 (Original work published 2018)