royal society of chemistry · classical hydrogen bondings and stacking of chelate rings in new...

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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Wavenumber cm-1

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6080

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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


3525

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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


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


royal society of chemistry · classical hydrogen bondings and stacking of chelate rings in new...

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