FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2058049181> ?p ?o ?g. }

• W2058049181 endingPage "8247" @default.
• W2058049181 startingPage "8241" @default.
• W2058049181 abstract "A combination of Monte Carlo (MC) simulation and ab initio molecular orbital (MO) calculation was applied to dimethyl nitroxide (DMNO) in H2O, CH3OH, CH3CN, and (CH3)2CO solutions, and the solvent effect on the electronic structure and n−π* and π−π* excitation energies was analyzed. The solution structures were generated by MC simulations, and the ROHF-SCI calculation with the MIDI-4 basis set was carried out for each solution structure. The electronic structure and excitation energies in the four solutions were obtained by averaging the 100 solution structures for each solution. Solvent effect was calculated by the point charge model and supermolecule model. In the point charge model, all solvent molecules were approximated by point charges at atomic nuclei, while in the supermolecule model the solute molecule and some of the solvent molecules were treated as a supermolecule surrounded by other solvent molecules approximated by point charges. The calculated n−π* excitation energy increased (blue shift) in the four solvents as compared to that in the gas phase. The magnitude of the solvent effect reflects the dielectric constant of the solvent. The calculated En-π* value in CH3OH was larger than that in CH3CN, whose dielectric constant is larger than that of CH3OH. This is due to the hydrogen-bonding ability of CH3OH and agrees well with experiment. The π−π* excitation energy was predicted to decrease in the four solvents, although the red shift was overestimated. The solvent effect was well elucidated by using the Mulliken charges of DMNO in the ground state and the excited states and the electrostatic potential generated by the solvent molecules." @default.
• W2058049181 created "2016-06-24" @default.
• W2058049181 creator A5011550346 @default.
• W2058049181 creator A5063943144 @default.
• W2058049181 creator A5089057498 @default.
• W2058049181 date "2001-08-09" @default.
• W2058049181 modified "2023-09-27" @default.
• W2058049181 title "MC/MO Study of the Solvent Effect on the Excitation Energies of the (CH3)2NO Radical in Hydrogen-Bonding and Non-Hydrogen-Bonding Solvents" @default.
• W2058049181 cites W1967388865 @default.
• W2058049181 cites W1973779723 @default.
• W2058049181 cites W1976837240 @default.
• W2058049181 cites W1985109270 @default.
• W2058049181 cites W1985522113 @default.
• W2058049181 cites W1986105658 @default.
• W2058049181 cites W1988960139 @default.
• W2058049181 cites W1995981821 @default.
• W2058049181 cites W1996604361 @default.
• W2058049181 cites W2005519070 @default.
• W2058049181 cites W2011513877 @default.
• W2058049181 cites W2021908562 @default.
• W2058049181 cites W2022812196 @default.
• W2058049181 cites W2031319798 @default.
• W2058049181 cites W2034129432 @default.
• W2058049181 cites W2040410337 @default.
• W2058049181 cites W2056760934 @default.
• W2058049181 cites W2064321615 @default.
• W2058049181 cites W2071289937 @default.
• W2058049181 cites W2075367982 @default.
• W2058049181 cites W2077117446 @default.
• W2058049181 cites W2081479772 @default.
• W2058049181 cites W2083555853 @default.
• W2058049181 cites W2084738871 @default.
• W2058049181 cites W2087029954 @default.
• W2058049181 cites W2101741097 @default.
• W2058049181 cites W2312528156 @default.
• W2058049181 cites W2623870947 @default.
• W2058049181 cites W3004452508 @default.
• W2058049181 cites W3004513922 @default.
• W2058049181 doi "https://doi.org/10.1021/jp0113230" @default.
• W2058049181 hasPublicationYear "2001" @default.
• W2058049181 type Work @default.
• W2058049181 sameAs 2058049181 @default.
• W2058049181 citedByCount "1" @default.
• W2058049181 crossrefType "journal-article" @default.
• W2058049181 hasAuthorship W2058049181A5011550346 @default.
• W2058049181 hasAuthorship W2058049181A5063943144 @default.
• W2058049181 hasAuthorship W2058049181A5089057498 @default.
• W2058049181 hasConcept C112887158 @default.
• W2058049181 hasConcept C119599485 @default.
• W2058049181 hasConcept C121332964 @default.
• W2058049181 hasConcept C127413603 @default.
• W2058049181 hasConcept C132439834 @default.
• W2058049181 hasConcept C133386390 @default.
• W2058049181 hasConcept C147597530 @default.
• W2058049181 hasConcept C147789679 @default.
• W2058049181 hasConcept C178790620 @default.
• W2058049181 hasConcept C181500209 @default.
• W2058049181 hasConcept C184779094 @default.
• W2058049181 hasConcept C185592680 @default.
• W2058049181 hasConcept C19144061 @default.
• W2058049181 hasConcept C192562407 @default.
• W2058049181 hasConcept C2780471494 @default.
• W2058049181 hasConcept C2781442258 @default.
• W2058049181 hasConcept C32909587 @default.
• W2058049181 hasConcept C49040817 @default.
• W2058049181 hasConcept C83581075 @default.
• W2058049181 hasConceptScore W2058049181C112887158 @default.
• W2058049181 hasConceptScore W2058049181C119599485 @default.
• W2058049181 hasConceptScore W2058049181C121332964 @default.
• W2058049181 hasConceptScore W2058049181C127413603 @default.
• W2058049181 hasConceptScore W2058049181C132439834 @default.
• W2058049181 hasConceptScore W2058049181C133386390 @default.
• W2058049181 hasConceptScore W2058049181C147597530 @default.
• W2058049181 hasConceptScore W2058049181C147789679 @default.
• W2058049181 hasConceptScore W2058049181C178790620 @default.
• W2058049181 hasConceptScore W2058049181C181500209 @default.
• W2058049181 hasConceptScore W2058049181C184779094 @default.
• W2058049181 hasConceptScore W2058049181C185592680 @default.
• W2058049181 hasConceptScore W2058049181C19144061 @default.
• W2058049181 hasConceptScore W2058049181C192562407 @default.
• W2058049181 hasConceptScore W2058049181C2780471494 @default.
• W2058049181 hasConceptScore W2058049181C2781442258 @default.
• W2058049181 hasConceptScore W2058049181C32909587 @default.
• W2058049181 hasConceptScore W2058049181C49040817 @default.
• W2058049181 hasConceptScore W2058049181C83581075 @default.
• W2058049181 hasIssue "35" @default.
• W2058049181 hasLocation W20580491811 @default.
• W2058049181 hasOpenAccess W2058049181 @default.
• W2058049181 hasPrimaryLocation W20580491811 @default.
• W2058049181 hasRelatedWork W1196004917 @default.
• W2058049181 hasRelatedWork W2031464500 @default.
• W2058049181 hasRelatedWork W2064932358 @default.
• W2058049181 hasRelatedWork W2068581717 @default.
• W2058049181 hasRelatedWork W2169352435 @default.
• W2058049181 hasRelatedWork W2362744692 @default.
• W2058049181 hasRelatedWork W2820656761 @default.
• W2058049181 hasRelatedWork W29420469 @default.
• W2058049181 hasRelatedWork W4253467719 @default.

• next