Matches in SemOpenAlex for { <https://semopenalex.org/work/W2325062854> ?p ?o ?g. }
Showing items 1 to 78 of
78
with 100 items per page.
- W2325062854 endingPage "80" @default.
- W2325062854 startingPage "71" @default.
- W2325062854 abstract "The electronic structures and spectroscopic properties of a series of trans-dioxoosmium(VI) complex ions [OsO2(L)4]z (L = CN, z = 2- (1); L = CO, z = 2+ (2); L = CCH, z = 2- (3)) were investigated using quantum chemistry methods. The geometrical structures of the complexes were fully optimized at the B3LYP level for the ground state and the CIS level for the lower-lying excited state with the LANL2DZ basis sets with two f-type (for Os) and two d-type (for C, N, and O) polarization functions, respectively. The calculations revealed that the bond lengths of Os=O in the excited state are elongated relative to those in the ground state for the three complexes. The calculation results show that the dipole-allowed absorptions of the three complexes are in the region of λ >230 nm. The high energy absorptions at 353 nm for 1, 359 nm for 2, and 314 nm for 3 are mainly assigned as π (CN)→π*(Os=O), px(O)→σ*(Os-CO), and π(CC)→π*(Os=O), respectively. Whereas the lower-lying absorptions at 531 nm and 475 nm for 1 and 3, respectively, are originated from metal centered d-d transition combined with ligand (CN and CCH) to ligand (O) charge transfer character, but that at 413 nm for 2 due to [px,y(O)→π(dxz,yz-px,y)(Os=O)]. The phosphorescence was calculated with the TD-DFT method based on the optimized geometry structure in the excited state. The calculated phosphorescence at 617 nm 638 nm and 553 nm originate from 3[(π*(Os=O))1(Os(dxy)+π(CN/CCH))1] and 3[(π*(Os=O))1(pz(O))1] excited states for 1/3 and 2, respectively. The phosphorescence energies are in the order of 2>1>3, therefore the emission can be influenced and tuned by the attached ligands. Keywords: Dioxoosmium, electronic structure, geometry." @default.
- W2325062854 created "2016-06-24" @default.
- W2325062854 creator A5018780060 @default.
- W2325062854 creator A5038731632 @default.
- W2325062854 date "2014-02-01" @default.
- W2325062854 modified "2023-09-26" @default.
- W2325062854 title "Quantum Chemistry Study on the Electronic Structures and Spectroscopic Properties of Dioxoosmium Complex Ions [OsO<sub>2</sub>(L)<sub>4</sub>]<sup>2±</sup> (L=CN, CO and CCH)" @default.
- W2325062854 doi "https://doi.org/10.2174/18779468113036660033" @default.
- W2325062854 hasPublicationYear "2014" @default.
- W2325062854 type Work @default.
- W2325062854 sameAs 2325062854 @default.
- W2325062854 citedByCount "0" @default.
- W2325062854 crossrefType "journal-article" @default.
- W2325062854 hasAuthorship W2325062854A5018780060 @default.
- W2325062854 hasAuthorship W2325062854A5038731632 @default.
- W2325062854 hasConcept C113196181 @default.
- W2325062854 hasConcept C115624301 @default.
- W2325062854 hasConcept C116569031 @default.
- W2325062854 hasConcept C121332964 @default.
- W2325062854 hasConcept C145148216 @default.
- W2325062854 hasConcept C147597530 @default.
- W2325062854 hasConcept C170493617 @default.
- W2325062854 hasConcept C178790620 @default.
- W2325062854 hasConcept C181500209 @default.
- W2325062854 hasConcept C181817918 @default.
- W2325062854 hasConcept C184779094 @default.
- W2325062854 hasConcept C185592680 @default.
- W2325062854 hasConcept C22994065 @default.
- W2325062854 hasConcept C43617362 @default.
- W2325062854 hasConcept C55493867 @default.
- W2325062854 hasConcept C62520636 @default.
- W2325062854 hasConcept C69523127 @default.
- W2325062854 hasConcept C8010536 @default.
- W2325062854 hasConcept C86025842 @default.
- W2325062854 hasConcept C91881484 @default.
- W2325062854 hasConcept C93275456 @default.
- W2325062854 hasConceptScore W2325062854C113196181 @default.
- W2325062854 hasConceptScore W2325062854C115624301 @default.
- W2325062854 hasConceptScore W2325062854C116569031 @default.
- W2325062854 hasConceptScore W2325062854C121332964 @default.
- W2325062854 hasConceptScore W2325062854C145148216 @default.
- W2325062854 hasConceptScore W2325062854C147597530 @default.
- W2325062854 hasConceptScore W2325062854C170493617 @default.
- W2325062854 hasConceptScore W2325062854C178790620 @default.
- W2325062854 hasConceptScore W2325062854C181500209 @default.
- W2325062854 hasConceptScore W2325062854C181817918 @default.
- W2325062854 hasConceptScore W2325062854C184779094 @default.
- W2325062854 hasConceptScore W2325062854C185592680 @default.
- W2325062854 hasConceptScore W2325062854C22994065 @default.
- W2325062854 hasConceptScore W2325062854C43617362 @default.
- W2325062854 hasConceptScore W2325062854C55493867 @default.
- W2325062854 hasConceptScore W2325062854C62520636 @default.
- W2325062854 hasConceptScore W2325062854C69523127 @default.
- W2325062854 hasConceptScore W2325062854C8010536 @default.
- W2325062854 hasConceptScore W2325062854C86025842 @default.
- W2325062854 hasConceptScore W2325062854C91881484 @default.
- W2325062854 hasConceptScore W2325062854C93275456 @default.
- W2325062854 hasIssue "1" @default.
- W2325062854 hasLocation W23250628541 @default.
- W2325062854 hasOpenAccess W2325062854 @default.
- W2325062854 hasPrimaryLocation W23250628541 @default.
- W2325062854 hasRelatedWork W175704366 @default.
- W2325062854 hasRelatedWork W1990733968 @default.
- W2325062854 hasRelatedWork W2014943875 @default.
- W2325062854 hasRelatedWork W2022211923 @default.
- W2325062854 hasRelatedWork W2052213996 @default.
- W2325062854 hasRelatedWork W2092031386 @default.
- W2325062854 hasRelatedWork W2130270434 @default.
- W2325062854 hasRelatedWork W2370716492 @default.
- W2325062854 hasRelatedWork W4252444083 @default.
- W2325062854 hasRelatedWork W2088324 @default.
- W2325062854 hasVolume "4" @default.
- W2325062854 isParatext "false" @default.
- W2325062854 isRetracted "false" @default.
- W2325062854 magId "2325062854" @default.
- W2325062854 workType "article" @default.