Supporting Information s36

Supporting Information

Spectral, Computational, Electrochemical and Antibacterial Studies of iron (III)-salen Complexes

P. Karuppasamya, D. Thiruppathia, J. Vijaya Sundarb, V. Rajapandianb, M. Ganesana, T. Rajendrana,c, S. Rajagopald, N. Nagarajane, P.Rajendrane, V. K. Sivasubramanian*a, f

a Post Graduate and Research Department of Chemistry, Vivekananda College, Tiruvedakam West 625 234, Madurai(Dt), Tamil Nadu, India. b CSIR-Central Leather Research Institute, Adyar, Chennai- 600 020, Tamil Nadu, India. c Department of Chemistry, PSNA College of Engineering & Technology, Dindigul-624622, Tamil Nadu, India. d School of Chemistry, Madurai Kamaraj University, Madurai-625 021, Tamil Nadu, India.

e Post Graduate and Research Department of Zoology, Vivekananda College, Tiruvedakam West 625 234, Madurai(Dt), Tamil Nadu, India.

f Department of Chemistry, K.L.N College of Information Technology, Pottapalayam, Sivagangai-630 611, Tamil Nadu, India

Fig. S1 1H-NMR spectrum for Complex 1

Fig. S2 1H-NMR spectrum for Complex 3

HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S3 FMO diagrams of Complex 1
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S4 FMO diagrams of Complex 2
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S5 FMO diagrams of Complex 3
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S6 FMO diagrams of Complex 4
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S7 FMO diagrams of Complex 5
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S8 FMO diagrams of Complex 6
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S9 FMO diagrams of Complex 7
HOMO(a)-1 / HOMO(a)
LUMO(a) / LUMO(a)+1
HOMO(β)-1 / HOMO(β)
LUMO(β) / LUMO(β)+1
Fig. S10 FMO diagrams of Complex 8

Table S1 1H NMR spectral data for iron (III)-salen complexes (1-8)

Complex / Position / Protons, chemical shift values (δ)
X / Y / 3 / 4 / 5 / 6 / 8 / 9 / 10 / 11
1 / H / H / 6.94 / 7.28 / 6.85 / 7.22 / 9.83 / 3.89 / 2.24 / 1.93
2 / NO2 / H / 7.0 / 8.1 / 3.91
3 / OCH3 / H / 6.93 / 6.98 / 6.91 / 7.24 / 9.85 / 3.81 / 1.58 / 1.24
4 / Cl / H / 6.90 / 7.09 / 7.01 / 8.35 / 3.95
5 / Br / H / 7.34 / 7.39 / 7.35 / 8.28 / 3.95
6 / tert-butyl / tert-butyl / 6.7 / 7.5 / 7.26 / 8.1 / 3.91 / 1.34 / 1.28
7 / CH3 / H / 6.90 / 7.09 / 7.01 / 8.29 / 3.95 / 2.35
8 / F / H / 6.8 / 7.2 / 6.7 / 8.1 / 3.91