Heteroleptic Copper(I) complexes of bipyridine glycoluril and phosphine ligands: Photophysical and computational studies

Amita N. Jadhav, Sushma B. Singh, Manoj Vasisht Mane, Avinash S. Kumbhar

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2 Scopus citations


A series of heteroleptic copper(I) complexes of the type [Cu(bpg)(P–P)]PF6 (1–4) have been synthesized where bpg = [4b,5,7,7a-tetrahydro-4b,7a-epiminomethanoimino-6H-imidazo[4,5-f] [1,10]-phenanthroline-6,13-dione] and P–P are phosphine derived ancillary ligands (triphenyl phosphine (PPh3), 1,2 bis(diphenylphosphino)ethane (dppe), bis[(2-diphenylphosphino)phenyl]ether (POP) and 1,3 bis(diphenylphosphino)propane (dppp)). All copper(I)-phosphine complexes were thoroughly characterized by elemental analyses, IR, 1H NMR, 13C NMR, 31P NMR and ESI-MS, UV–visible, emission spectroscopy and DFT calculations. The crystal structure of 1 contains two Cu(I) molecules in asymmetric unit which localizes in distorted tetrahedral geometry with N2P2 coordination core. The UV–visible spectra indicated that ancillary phosphine ligands significantly affect the MLCT band of the copper(I) complexes. The bands in the UV–visible spectra fit well with the TD-DFT calculations and are assigned to the contribution of HOMO-2 → LUMO, HOMO-1 → LUMO and HOMO → LUMO orbitals. These Cu(I) complexes exhibit green emission in CH2Cl2 at room temperature with emission wavelengths at 545–572 nm. Cyclic voltammetric data revealed that steric hindrance of diphosphine ligands affected the oxidation potential of Cu(I) complexes
Original languageEnglish (US)
Pages (from-to)120934
JournalInorganica Chimica Acta
StatePublished - Apr 13 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-04-29
Acknowledgements: A.N.J acknowledges the University Grants Commission (UGC), New Delhi, India for the financial support under the scheme UGC-PDFSS (No. F./PDFSS-2015-17-MAH-11173). ASK acknowledges funding from UGC under the UPE-phase II grant to SPPU, UGC [Center for Advanced Studies (CAS-IV): F.540/ 11/CAS-IV/2016(SAP-I)]. The authors thank Central Instrumentation Facility (CIF), Department of Chemistry, Savitribai Phule Pune University Pune for crystallographic data, HRMS and NMR. The authors thank Ms. Debamitra Chakravarty for crystal structure analysis. We acknowledge Dr. J. Nithyanandhan, National Chemical Laboratory, Pune for the excited state lifetime measurements data. We thank IIT, Mumbai for providing elemental analysis data

ASJC Scopus subject areas

  • Materials Chemistry
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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