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- W3145018103 abstract "Electronic structures of a series of three homodinuclear platinum(II), palladium(II) and gold(I) complexes featuring Janus-type benzoxazolin-2-ylidene bridges and N,N-diisopropyl benzimidazolin-2-ylidene auxiliary ligands have been investigated. The gas-phase molecular structures of all compounds were first optimized using B3PW91 functional and SDD/6-31G(d) combination of basis sets. The nature of their frontier orbitals were then examined. The higher energy occupied molecular orbitals are predominantly d orbital of the metal in combination with p orbital of N,N-diisopropyl benzimidazolin-2-ylidene. On the other hand, the lower energy unoccupied molecular orbitals are p orbitals of the benzoxazolin-2-ylidene. TD-DFT calculations reveal that all the complexes require high energy ultraviolet photon for excitation and photoexcitations form excited state with decreased electron density on metal centers." @default.
- W3145018103 created "2021-04-13" @default.
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- W3145018103 date "2021-03-30" @default.
- W3145018103 modified "2023-09-23" @default.
- W3145018103 title "Electronic Structures of Homodinuclear Platinum(II), Palladium(II) and Gold(I) Complexes Featuring Janus-type Benzoxazolin-2-ylidene Linkers" @default.
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- W3145018103 doi "https://doi.org/10.25073/2588-1140/vnunst.5052" @default.
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