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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  orbital of N,N-diisopropyl benzimidazolin-2-ylidene. On the other hand, the lower energy unoccupied molecular orbitals are  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.

Electronic Structures of Homodinuclear Platinum(II), Palladium(II) and Gold(I) Complexes Featuring Janus-type Benzoxazolin-2-ylidene Linkers