FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2092227191> ?p ?o ?g. }

• W2092227191 abstract "Vertical excitation and electron detachment energies associated with the optical absorption of iodide ions dissolved in supercritical ammonia at 420K have been calculated in two limiting scenarios: as a solvated free I− ion and forming a K+I− contact ion pair (CIP). The evolution of the transition energies as a result of the gradual building up of the solvation structure was studied for each absorbing species as the solvent’s density increased, i.e., changing the NH3 supercritical thermodynamic state. In both cases, if the solvent density is sufficiently high, photon absorption produces a spatially extended electron charge beyond the volume occupied by the solvated solute core; this excited state resembles a typical charge-transfer-to-solvent (CTTS) state. A combination of classical molecular dynamics simulations followed by quantum mechanical calculations for the ground, first-excited, and electron-detached electronic states have been carried out for the system consisting of one donor species (free I− ion or K+I− CIP) surrounded by ammonia molecules. Vertical excitation and electron detachment energies were obtained by averaging 100 randomly chosen microconfigurations along the molecular dynamics trajectory computed for each thermodynamic condition (fluid density). Short- and long-range contributions of the solvent−donor interaction upon the CTTS states of I− and K+I− were identified by performing additional electronic structure calculations where only the solvent interaction due to the first neighbor molecules was taken into account. These computations, together with previous experimental evidence that we collected for the system, have been used to analyze the solvent effects on the CTTS transition. In this paper we have established the following: (i) the CTTS electron of free I− ion or K+I− CIP presents similar features, and it gradually localizes in close proximity of the iodine parent atom when the ammonia density is increased; (ii) for the free I− ion, the short-range solvent interaction contributes to the stabilization of the ground state more than it does for the CTTS excited state, which is evidenced experimentally as a blueshift in the maximum absorption of the CTTS transition when the density is increased; (iii) this effect is less noticeable for the K+I− ion pair, because in this case a tight solvation structure, formed by four NH3 molecules wedged between the ions, appears at very low density and is very little affected by changes in the density; (iv) the long-range contribution to the solvent stabilization can be neglected for the K+I− CIP, since the main features of its electronic transition can be explained on the basis of the vicinity of the cation; (v) however, the long-range solvent field contribution is essential for the free I− ion to become an efficient CTTS donor upon photoexcitation, and this establishes a difference in the CTTS behavior of I− in bulk and in clusters." @default.
• W2092227191 created "2016-06-24" @default.
• W2092227191 creator A5027457760 @default.
• W2092227191 creator A5031752811 @default.
• W2092227191 creator A5032679375 @default.
• W2092227191 creator A5056690628 @default.
• W2092227191 date "2007-05-02" @default.
• W2092227191 modified "2023-10-03" @default.
• W2092227191 title "Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I− and K+I− contact ion pair dissolved in supercritical ammonia" @default.
• W2092227191 cites W1964464437 @default.
• W2092227191 cites W1970997154 @default.
• W2092227191 cites W1987354712 @default.
• W2092227191 cites W1987534863 @default.
• W2092227191 cites W1989605014 @default.
• W2092227191 cites W1998448372 @default.
• W2092227191 cites W2007203783 @default.
• W2092227191 cites W2019172414 @default.
• W2092227191 cites W2021902279 @default.
• W2092227191 cites W2026860243 @default.
• W2092227191 cites W2028913378 @default.
• W2092227191 cites W2033333263 @default.
• W2092227191 cites W2034752401 @default.
• W2092227191 cites W2036991963 @default.
• W2092227191 cites W2037050686 @default.
• W2092227191 cites W2041710381 @default.
• W2092227191 cites W2043953116 @default.
• W2092227191 cites W2049740484 @default.
• W2092227191 cites W2062260359 @default.
• W2092227191 cites W2064664968 @default.
• W2092227191 cites W2066328828 @default.
• W2092227191 cites W2074947833 @default.
• W2092227191 cites W2078410271 @default.
• W2092227191 cites W2082496187 @default.
• W2092227191 cites W2090250661 @default.
• W2092227191 cites W4241826979 @default.
• W2092227191 cites W2032495661 @default.
• W2092227191 doi "https://doi.org/10.1063/1.2723723" @default.
• W2092227191 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17492871" @default.
• W2092227191 hasPublicationYear "2007" @default.
• W2092227191 type Work @default.
• W2092227191 sameAs 2092227191 @default.
• W2092227191 citedByCount "15" @default.
• W2092227191 countsByYear W20922271912013 @default.
• W2092227191 countsByYear W20922271912014 @default.
• W2092227191 countsByYear W20922271912015 @default.
• W2092227191 countsByYear W20922271912016 @default.
• W2092227191 countsByYear W20922271912017 @default.
• W2092227191 countsByYear W20922271912020 @default.
• W2092227191 countsByYear W20922271912021 @default.
• W2092227191 countsByYear W20922271912023 @default.
• W2092227191 crossrefType "journal-article" @default.
• W2092227191 hasAuthorship W2092227191A5027457760 @default.
• W2092227191 hasAuthorship W2092227191A5031752811 @default.
• W2092227191 hasAuthorship W2092227191A5032679375 @default.
• W2092227191 hasAuthorship W2092227191A5056690628 @default.
• W2092227191 hasBestOaLocation W20922271912 @default.
• W2092227191 hasConcept C118419359 @default.
• W2092227191 hasConcept C121332964 @default.
• W2092227191 hasConcept C125287762 @default.
• W2092227191 hasConcept C145148216 @default.
• W2092227191 hasConcept C147597530 @default.
• W2092227191 hasConcept C147789679 @default.
• W2092227191 hasConcept C148093993 @default.
• W2092227191 hasConcept C152365726 @default.
• W2092227191 hasConcept C159467904 @default.
• W2092227191 hasConcept C159985019 @default.
• W2092227191 hasConcept C178790620 @default.
• W2092227191 hasConcept C181500209 @default.
• W2092227191 hasConcept C184651966 @default.
• W2092227191 hasConcept C184779094 @default.
• W2092227191 hasConcept C185592680 @default.
• W2092227191 hasConcept C192562407 @default.
• W2092227191 hasConcept C42296456 @default.
• W2092227191 hasConcept C66887884 @default.
• W2092227191 hasConceptScore W2092227191C118419359 @default.
• W2092227191 hasConceptScore W2092227191C121332964 @default.
• W2092227191 hasConceptScore W2092227191C125287762 @default.
• W2092227191 hasConceptScore W2092227191C145148216 @default.
• W2092227191 hasConceptScore W2092227191C147597530 @default.
• W2092227191 hasConceptScore W2092227191C147789679 @default.
• W2092227191 hasConceptScore W2092227191C148093993 @default.
• W2092227191 hasConceptScore W2092227191C152365726 @default.
• W2092227191 hasConceptScore W2092227191C159467904 @default.
• W2092227191 hasConceptScore W2092227191C159985019 @default.
• W2092227191 hasConceptScore W2092227191C178790620 @default.
• W2092227191 hasConceptScore W2092227191C181500209 @default.
• W2092227191 hasConceptScore W2092227191C184651966 @default.
• W2092227191 hasConceptScore W2092227191C184779094 @default.
• W2092227191 hasConceptScore W2092227191C185592680 @default.
• W2092227191 hasConceptScore W2092227191C192562407 @default.
• W2092227191 hasConceptScore W2092227191C42296456 @default.
• W2092227191 hasConceptScore W2092227191C66887884 @default.
• W2092227191 hasIssue "17" @default.
• W2092227191 hasLocation W20922271911 @default.
• W2092227191 hasLocation W20922271912 @default.
• W2092227191 hasLocation W20922271913 @default.
• W2092227191 hasLocation W20922271914 @default.
• W2092227191 hasOpenAccess W2092227191 @default.
• W2092227191 hasPrimaryLocation W20922271911 @default.
• W2092227191 hasRelatedWork W1654768212 @default.

• next