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- W4285808216 endingPage "111654" @default.
- W4285808216 startingPage "111654" @default.
- W4285808216 abstract "DFT level calculations of the thermal isomerization reaction of SP ⇋ MC, in which SP is the spiropyrans derivative 3-(3′,3′-dimethyl-6-nitrospiro[chromene-2,2′-indole]-1′-yl) propanoic acid in the closed-form and MC (merocyanine) is the corresponding open form. An extensively theoretical analysis of the reaction is reported alongside thermodynamics. Scan calculations considered the influence of the carboxyl acid group. Solvents were treated implicitly, and their effects on the MC isomers' geometries, thermodynamics, and electronic parameters were determined. Among several calculated results in good agreement with experimental data, one, in particular, is the description of an intramolecular hydrogen bond in the most stable MC isomer by using the Reduced Density Gradient (RDG) method to perform non-covalent interactions analysis. These results allowed us to evaluate, qualitative and quantitatively, the role of intramolecular interactions in the stability of the structures providing novel results for a better understanding of the complex thermal isomerization process of the spiropyrans." @default.
- W4285808216 created "2022-07-19" @default.
- W4285808216 creator A5027842064 @default.
- W4285808216 creator A5073038673 @default.
- W4285808216 date "2022-10-01" @default.
- W4285808216 modified "2023-10-17" @default.
- W4285808216 title "The role of intramolecular interactions on the stability of the conformers of a spiropyran derivative" @default.
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- W4285808216 doi "https://doi.org/10.1016/j.chemphys.2022.111654" @default.
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