Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313886054> ?p ?o ?g. }
- W4313886054 abstract "Abstract In this contribution, we studied the photophysics and photochemistry of an archetypal molecular switch in terms of solar energy storage and release. In detail, we characterized the valence and Rydberg states of norbornadiene (NBD) and quadricyclane (QC) by means of CASPT2//CASSCF theory level, finding a good agreement of the calculated vertical excitation energies with the experimental counterparts. The NBD↔QC thermal and photochemical valence isomerization [2 π +2 π ] reactions have been addressed and investigated. Low energy crossing points between excited states were identified for both the NBD↔QC photochemical reactions, through the calculation of minimum energy paths which revealed that the photochemistry is ruled by the deformation of two coupled reaction coordinates. Such coordinates were also used to build potential energy surfaces through relaxed energy scans with the goal of building a simplified, still accurate, model system able to catch the NBD↔QC photorelaxation. Also, the S 1 /S 0 respective conical intersection were characterized and related to the reaction quantum yield. Interestingly, we found that reverse photoisomerization from QC to the NBD progenitor could in principle occur by direct excitation of σ ‐3 s and σ ‐3 p Rydberg excited states in the UV spectral range. In both NBD and QC photoreactivity, the doubly excited valence state has shown to play a crucial role for reaching crossing points leading to nonadiabatic population transfers." @default.
- W4313886054 created "2023-01-10" @default.
- W4313886054 creator A5023530551 @default.
- W4313886054 creator A5037048103 @default.
- W4313886054 creator A5064064964 @default.
- W4313886054 creator A5074300292 @default.
- W4313886054 creator A5090189625 @default.
- W4313886054 date "2023-01-09" @default.
- W4313886054 modified "2023-10-06" @default.
- W4313886054 title "Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block" @default.
- W4313886054 cites W1510618740 @default.
- W4313886054 cites W1968641366 @default.
- W4313886054 cites W1975253571 @default.
- W4313886054 cites W1980305276 @default.
- W4313886054 cites W1983948995 @default.
- W4313886054 cites W1987286985 @default.
- W4313886054 cites W1989703096 @default.
- W4313886054 cites W1995814165 @default.
- W4313886054 cites W1996453798 @default.
- W4313886054 cites W2004826925 @default.
- W4313886054 cites W2009640480 @default.
- W4313886054 cites W2011627269 @default.
- W4313886054 cites W2017934091 @default.
- W4313886054 cites W2026116093 @default.
- W4313886054 cites W2026325702 @default.
- W4313886054 cites W2031103397 @default.
- W4313886054 cites W2034298297 @default.
- W4313886054 cites W2036860653 @default.
- W4313886054 cites W2037221035 @default.
- W4313886054 cites W2041885157 @default.
- W4313886054 cites W2048591531 @default.
- W4313886054 cites W2059613910 @default.
- W4313886054 cites W2069822159 @default.
- W4313886054 cites W2071715625 @default.
- W4313886054 cites W2086309757 @default.
- W4313886054 cites W2087119002 @default.
- W4313886054 cites W2091149553 @default.
- W4313886054 cites W2092446695 @default.
- W4313886054 cites W2092891366 @default.
- W4313886054 cites W2111481370 @default.
- W4313886054 cites W2117899040 @default.
- W4313886054 cites W2135455598 @default.
- W4313886054 cites W2140827230 @default.
- W4313886054 cites W2210107001 @default.
- W4313886054 cites W2271627776 @default.
- W4313886054 cites W2280004023 @default.
- W4313886054 cites W2327083082 @default.
- W4313886054 cites W2337596312 @default.
- W4313886054 cites W2340568266 @default.
- W4313886054 cites W2498153120 @default.
- W4313886054 cites W2549660362 @default.
- W4313886054 cites W2617484612 @default.
- W4313886054 cites W2617551680 @default.
- W4313886054 cites W2779482673 @default.
- W4313886054 cites W2804793873 @default.
- W4313886054 cites W2878609248 @default.
- W4313886054 cites W2888093931 @default.
- W4313886054 cites W2889367739 @default.
- W4313886054 cites W2916121035 @default.
- W4313886054 cites W2919301902 @default.
- W4313886054 cites W2941286324 @default.
- W4313886054 cites W2943509081 @default.
- W4313886054 cites W2947767018 @default.
- W4313886054 cites W2948268882 @default.
- W4313886054 cites W2949976550 @default.
- W4313886054 cites W2972738436 @default.
- W4313886054 cites W2984939154 @default.
- W4313886054 cites W2986063063 @default.
- W4313886054 cites W3003925803 @default.
- W4313886054 cites W3005363694 @default.
- W4313886054 cites W3006034917 @default.
- W4313886054 cites W3033513062 @default.
- W4313886054 cites W3034878130 @default.
- W4313886054 cites W3081465162 @default.
- W4313886054 cites W3089222386 @default.
- W4313886054 cites W4226309910 @default.
- W4313886054 cites W4282922813 @default.
- W4313886054 doi "https://doi.org/10.1002/cptc.202200214" @default.
- W4313886054 hasPublicationYear "2023" @default.
- W4313886054 type Work @default.
- W4313886054 citedByCount "3" @default.
- W4313886054 countsByYear W43138860542023 @default.
- W4313886054 crossrefType "journal-article" @default.
- W4313886054 hasAuthorship W4313886054A5023530551 @default.
- W4313886054 hasAuthorship W4313886054A5037048103 @default.
- W4313886054 hasAuthorship W4313886054A5064064964 @default.
- W4313886054 hasAuthorship W4313886054A5074300292 @default.
- W4313886054 hasAuthorship W4313886054A5090189625 @default.
- W4313886054 hasConcept C121332964 @default.
- W4313886054 hasConcept C126661725 @default.
- W4313886054 hasConcept C144024400 @default.
- W4313886054 hasConcept C145148216 @default.
- W4313886054 hasConcept C149923435 @default.
- W4313886054 hasConcept C161790260 @default.
- W4313886054 hasConcept C168900304 @default.
- W4313886054 hasConcept C178790620 @default.
- W4313886054 hasConcept C181500209 @default.
- W4313886054 hasConcept C184779094 @default.
- W4313886054 hasConcept C185592680 @default.
- W4313886054 hasConcept C198291218 @default.