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Classical hydrogen bondings and stacking of chelate rings in new copper(II) complexes
Yogendra Pratap Singha, Ram N. Patel*a, Yogendra singha, Duane Choquesillo-Lazarteb, R. J. Butcherc
a Department of Chemistry, A. P. S. University, Rewa (M.P.) 486003 INDIA b Laboratorio de Estudios Cristalográficos, IACT, CSIC-Universidad de Granada, Av. de las Palmeras 4, E-18100 Armilla, Granada, Spainc Department of Inorganic & Structural Chemistry, Howard University, Washington DC, 22031 USA
Supplaymentary Information
D:\APARNA\YP-19.0 KBr 20/11/15 solid 13-10-2016
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Fig. S1 IR spectrum of HL.
Electronic Supplementary Material (ESI) for Dalton Transactions.This journal is © The Royal Society of Chemistry 2017
D:\APARNA\YP-61.0 KBr 20/11/15 solid 13-10-2016
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Fig. S2 IR spectrum of Complex 1.
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Fig. S3 IR spectrum of complex 2.
Fig. S4 IR spectrum of complex 3.
Fig. S5 Supramolecular structure of complex 2. Top: 1D Middle: 2D and Bottom: 3D layer.
Fig. S6 1D polymeric chain bifurcated hydrogen bonding as well as oxygen-oxygen interaction of complex 3.
Fig. S7 DFT calculated UV-visible spectrum A Ligand, B Complex 1, C Complex 2, D Complex 3.
HL Complex 1
Complex 2 Complex 3Fig. S8 DFT calculated optimized structure of HL and copper(II) complexes 1-3.
LUMO +30.362eV
LUMO +20.208 eV
LUMO +10.022eV
LUMO-3.341eV
HOMO-4.785eV
322 nm
395 nm
321 nm
346 nm
331 nm
430 nm
HOMO-1-7.124eV
HOMO-2-7.159eV
Fig. S9 DFT calculated HOMO-LUMO molecular orbital energy level diagram for HL.
HOMO-3.718eV
LUMO-2.757eV
LUMO+3-0.931eV
HOMO-1-6.612eV
542 nm
562 nm
630 nm
687 nm
758 nm
584 nm
Fig. S10 DFT calculated HOMO-LUMO molecular orbital energy level diagram for complex 1.
LUMO-3.554eV
LUMO+1-2.685eV
HOMO-4.361eV
HOMO-1-5.811eV
679 nm
685 nm
613 nm
934 nm
599 nm
611 nm
Fig. S11 DFT calculated HOMO-LUMO molecular orbital energy level diagram for complex 2.
HOMO -3.402 eV
LUMO-1.873 eV
1144 nm
1052 nm
LUMO+1-1.680 eV
1395 nm
LUMO+2-1.632 eV
LUMO +3-1.475 eV
802 nm
882 nm
907 nm
LUMO+5-1.347 eV
Fig. S12 DFT calculated HOMO-LUMO molecular orbital energy level diagram for complex 3.
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