Manuscript Title:

Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II) and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand

Fig. S1 Williamson-Hall Plot for Ligand (a) Gaussian (b) Lorentzian (c ) Pseudo-Voigt

Fig. S2 Williamson-Hall Plot for Co(II), Ni(II) and Cu(II) complex (a) Gaussian (b) Lorentzian

(c ) Pseudo-Voigt

Fig. S3. EDX spectra for gold coated ligand.

Fig. S4. EDX spectra for gold coated Co(II) complex.

Fig. S5. EDX spectra for gold coated Ni(II) complex.

Fig. S6. EDX spectra for gold coated Cu(II) complex.

Fig. S7 Mulliken Charge distribution of ligand

Fig. S8 Structure of ligand showing Mulliken Charge distribution on atoms and direction of total dipole moment.

Fig. S9 Mulliken Charge distribution of Co(II)-complex.

Fig. S10 Structure of Co(II)-complex showing Mulliken Charge distribution on atoms and direction of total dipole moment.

Fig. S11 Mulliken Charge distribution of Ni(II)-complex.

Fig. S12 Structure of Ni(II)-complex showing Mulliken Charge distribution on atoms and direction of total dipole moment.

Fig. S13 Mulliken Charge distribution of Cu(II)-complex.

Fig. S14 Structure of Cu(II)-complex showing Mulliken Charge distribution on atoms and direction of total dipole moment.

Fig. S15: Frontier MO energy diagram showing HOMO, HOMO-1, HOMO-2, LUMO, LUMO+1 and LUMO+2 of Co(II) complex.

Fig. S16: Frontier MO energy diagram showing HOMO, HOMO-1, HOMO-2, LUMO, LUMO+1 and LUMO+2 of Cu(II) complex.

Fig. S17 . Molecular electrostatic potential map of ligand calculated by B3LYP/6-31 method.

Fig. S18. Molecular electrostatic potential map of Co(II) complex calculated by B3LYP/LAN2DZ method.

Fig. S19. Molecular electrostatic potential map of Ni(II) complex calculated by B3LYP/LAN2DZ method.

Fig. S20. Molecular electrostatic potential map of Cu(II) complex calculated by B3LYP/LAN2DZ method.

Table S1. Bond lengths (°A) for optimized structures of ligand, Co(II), Ni(II) and Cu(II) complex in the ground state calculated at B3LYP levels.

Ligand / Co(II) Complex / Ni(II) Complex / Cu(II) Complex
Bond Type / Bond Length / Bond Type / Bond Length / Bond Type / Bond Length / Bond Type / Bond Length
R(1-2) / 1.406 / R(1-2) / 1.398 / R(1-2) / 1.889 / R(1-4) / 1.323
R(1-6) / 1.388 / R(1-6) / 1.41 / R(1-3) / 1.866 / R(1-14) / 1.437
R(1-25) / 1.807 / R(1-7) / 1.086 / R(1-4) / 2.235 / R(1-29) / 1.985
R(2-3) / 1.427 / R(2-3) / 1.413 / R(1-24) / 1.916 / R(2-8) / 1.32
R(2-21) / 1.352 / R(2-11) / 1.862 / R(2-5) / 1.326 / R(2-29) / 1.934
R(3-4) / 1.412 / R(3-4) / 1.405 / R(2-15) / 1.443 / R(3-16) / 1.816
R(3-9) / 1.448 / R(3-10) / 1.43 / R(3-9) / 1.321 / R(3-29) / 2.307
R(4-5) / 1.382 / R(4-5) / 1.4 / R(4-17) / 1.805 / R(4-5) / 1.091
R(4-7) / 1.084 / R(4-8) / 1.085 / R(5-6) / 1.088 / R(4-6) / 1.444
R(5-6) / 1.4 / R(5-6) / 1.401 / R(5-7) / 1.438 / R(6-7) / 1.429
R(6-8) / 1.082 / R(6-9) / 1.085 / R(7-8) / 1.429 / R(6-8) / 1.443
R(9-10) / 1.095 / R(10-14) / 1.312 / R(7-9) / 1.438 / R(7-9) / 1.384
R(9-11) / 1.303 / R(10-27) / 2.026 / R(8-10) / 1.384 / R(7-10) / 1.087
R(11-12) / 1.411 / R(14-15) / 1.095 / R(8-11) / 1.087 / R(8-11) / 1.431
R(12-13) / 1.411 / R(14-16) / 1.447 / R(9-12) / 1.428 / R(9-12) / 1.414
R(12-14) / 1.408 / R(16-17) / 1.448 / R(10-13) / 1.415 / R(11-12) / 1.389
R(13-15) / 1.398 / R(16-18) / 1.425 / R(12-13) / 1.389 / R(12-13) / 1.085
R(13-23) / 1.839 / R(17-19) / 1.435 / R(13-14) / 1.085 / R(14-15) / 1.419
R(14-16) / 1.389 / R(17-24) / 1.324 / R(15-16) / 1.417 / R(14-16) / 1.422
R(14-17) / 1.083 / R(18-20) / 1.385 / R(15-17) / 1.416 / R(15-17) / 1.392
R(15-18) / 1.399 / R(18-21) / 1.087 / R(16-18) / 1.394 / R(15-18) / 1.084
R(15-19) / 1.084 / R(19-22) / 1.391 / R(16-19) / 1.083 / R(16-19) / 1.415
R(16-18) / 1.393 / R(19-25) / 1.807 / R(17-20) / 1.413 / R(17-20) / 1.405
R(18-20) / 1.083 / R(20-22) / 1.413 / R(18-21) / 1.406 / R(19-20) / 1.401
R(21-22) / 1.014 / R(22-23) / 1.085 / R(20-21) / 1.401 / R(19-21) / 1.086
R(11-22) / 1.707 / R(24-27) / 1.914 / R(20-22) / 1.086 / R(20-22) / 1.085
R(23-24) / 1.377 / R(27-28) / 1.954 / R(21-23) / 1.085 / R(23-24) / 0.971
R(16-27) / 1.825 / R(27-29) / 1.899 / R(24-25) / 0.97 / R(23-25) / 0.98
R(5-26) / 1.822 / R(27-30) / 2.384 / R(24-26) / 0.979 / R(23-29) / 2.004
R(28-31) / 1.439 / R(3-26) / 2.119 / R(2-25) / 2.129
R(28-40) / 1.303 / R(12-28) / 1.812 / R(17-26) / 1.822
R(29-41) / 1.334 / R(10-29) / 1.818 / R(9-28) / 1.818
R(30-32) / 1.864 / R(18-27) / 1.822 / R(11-27) / 1.812
R(31-32) / 1.407
R(31-33) / 1.405
R(32-34) / 1.399
R(33-35) / 1.398
R(33-36) / 1.084
R(34-37) / 1.407
R(34-38) / 1.086
R(35-37) / 1.404
R(37-39) / 1.085
R(40-42) / 1.452
R(41-42) / 1.451
R(41-43) / 1.427
R(42-44) / 1.423
R(43-45) / 1.394
R(44-46) / 1.388
R(44-47) / 1.085
R(45-46) / 1.411
R(45-48) / 1.085
R(40-53) / 1.688
R(35-52) / 1.817
R(43-50) / 1.817
R(46-51) / 1.822
R(11-12) / 1.379
R(30-49) / 1.381
R(20-26) / 1.817
R(5-13) / 1.815
R(11-27) / 2.542

Table S2. Bond Angles (°) for optimized structures of ligand, Co(II), Ni(II) and Cu(II) complex in the ground state calculated at B3LYP levels.

Ligand / Co(II) Complex / Ni(II) Complex / Cu(II) Complex
Type / Bond Angle / Type / Bond Angle / Type / Bond Angle / Type / Bond Angle
A(2-1-6) / 121.7 / A(2-1-6) / 119.7 / A(2-1-3) / 97.07 / A(4-1-14) / 122.22
A(2-1-25) / 119 / A(2-1-7) / 120.8 / A(2-1-4) / 91.22 / A(4-1-29) / 121.31
A(1-2-3) / 118.3 / A(1-2-3) / 120.8 / A(2-1-24) / 177.05 / A(1-4-5) / 117.84
A(1-2-21) / 119.8 / A(1-2-11) / 123.4 / A(1-2-5) / 121.51 / A(1-4-6) / 128.96
A(6-1-25) / 119.3 / A(6-1-7) / 119.5 / A(1-2-15) / 117.83 / A(14-1-29) / 116.47
A(1-6-5) / 119 / A(1-6-5) / 118.8 / A(3-1-4) / 171.7 / A(1-14-15) / 122.9
A(1-6-8) / 120.2 / A(1-6-9) / 120.6 / A(3-1-24) / 79.99 / A(1-14-16) / 117.6
A(3-2-21) / 122 / A(3-2-11) / 115.7 / A(1-3-9) / 128.41 / A(1-29-2) / 95.11
A(2-3-4) / 119.9 / A(2-3-4) / 119.9 / A(1-3-26) / 74.48 / A(1-29-3) / 90.44
A(2-3-9) / 120.6 / A(2-3-10) / 115.9 / A(4-1-24) / 91.72 / A(1-29-23) / 173.33
A(2-21-22) / 109.4 / A(2-11-12) / 97.1 / A(1-4-17) / 94.94 / A(8-2-29) / 128.41
A(4-3-9) / 119.6 / A(2-11-27) / 89.4 / A(1-24-25) / 131.51 / A(2-8-6) / 122.65
A(3-4-5) / 119.7 / A(4-3-10) / 124.2 / A(1-24-26) / 109.11 / A(2-8-11) / 120.57
A(3-4-7) / 119.8 / A(3-4-5) / 118.5 / A(5-2-15) / 120.65 / A(8-2-25) / 156.55
A(3-9-10) / 116.8 / A(3-4-8) / 120.7 / A(2-5-6) / 117.62 / A(2-29-3) / 174.45
A(3-9-11) / 121.8 / A(3-10-14) / 121 / A(2-5-7) / 128.62 / A(2-29-23) / 78.23
A(5-4-7) / 120.6 / A(3-10-27) / 113.9 / A(2-15-16) / 123.65 / A(29-2-25) / 75.04
A(4-5-6) / 121.5 / A(5-4-8) / 120.7 / A(2-15-17) / 116.71 / A(16-3-29) / 93.79
A(4-5-26) / 119.7 / A(4-5-6) / 122.3 / A(3-9-7) / 121.9 / A(3-16-14) / 121.7
A(5-6-8) / 120.8 / A(4-5-13) / 118.6 / A(3-9-12) / 120.85 / A(3-16-19) / 119.32
A(6-5-26) / 118.8 / A(5-6-9) / 120.7 / A(9-3-26) / 156.85 / A(3-29-23) / 96.23
A(10-9-11) / 121.3 / A(6-5-13) / 119.1 / A(4-17-15) / 119.12 / A(5-4-6) / 113.2
A(9-11-12) / 123.2 / A(14-10-27) / 124.6 / A(4-17-20) / 121.33 / A(4-6-7) / 116.66
A(9-11-22) / 101.8 / A(10-14-15) / 119.1 / A(6-5-7) / 113.76 / A(4-6-8) / 123.57
A(11-12-13) / 118.2 / A(10-14-16) / 124.4 / A(5-7-8) / 117.78 / A(7-6-8) / 119.77
A(11-12-14) / 122.4 / A(10-27-24) / 88 / A(5-7-9) / 122.28 / A(6-7-9) / 120.39
A(12-11-22) / 134.9 / A(10-27-28) / 175.3 / A(8-7-9) / 119.94 / A(6-7-10) / 119.48
A(13-12-14) / 119.4 / A(10-27-29) / 90.9 / A(7-8-10) / 119.97 / A(6-8-11) / 116.78
A(12-13-15) / 119.8 / A(10-27-30) / 102.8 / A(7-8-11) / 119.71 / A(9-7-10) / 120.13
A(12-13-23) / 117.5 / A(10-27-11) / 77 / A(7-9-12) / 117.25 / A(7-9-12) / 121.39
A(12-14-16) / 119.5 / A(15-14-16) / 116.2 / A(10-8-11) / 120.32 / A(7-9-28) / 120.06
A(12-14-17) / 120.3 / A(14-16-17) / 120.1 / A(8-10-13) / 121.53 / A(8-11-12) / 123.14
A(15-13-23) / 122.7 / A(14-16-18) / 118.3 / A(8-10-29) / 119.96 / A(8-11-27) / 117.92
A(13-15-18) / 120.8 / A(17-16-18) / 120.9 / A(9-12-13) / 122.65 / A(9-12-11) / 118.52
A(13-15-19) / 120.1 / A(16-17-19) / 115.9 / A(9-12-28) / 118.15 / A(9-12-13) / 120.74
A(13-23-24) / 95.3 / A(16-17-24) / 124 / A(10-13-12) / 118.65 / A(12-9-28) / 118.55
A(16-14-17) / 120.2 / A(16-18-20) / 119.9 / A(10-13-14) / 120.71 / A(11-12-13) / 120.73
A(14-16-18) / 121.8 / A(16-18-21) / 119.6 / A(13-10-29) / 118.5 / A(12-11-27) / 118.94
A(14-16-27) / 119 / A(19-17-24) / 120 / A(12-13-14) / 120.65 / A(15-14-16) / 119.5
A(18-15-19) / 119.1 / A(17-19-22) / 122.9 / A(13-12-28) / 119.2 / A(14-15-17) / 119.64
A(15-18-16) / 118.7 / A(17-19-25) / 118.4 / A(16-15-17) / 119.63 / A(14-15-18) / 121.85
A(15-18-20) / 120.6 / A(17-24-27) / 125.9 / A(15-16-18) / 119.19 / A(14-16-19) / 118.97
A(16-18-20) / 120.7 / A(20-18-21) / 120.5 / A(15-16-19) / 122.48 / A(17-15-18) / 118.51
A(18-16-27) / 119.2 / A(18-20-22) / 121.2 / A(15-17-20) / 119.56 / A(15-17-20) / 122.04
A(21-22-11) / 144.4 / A(18-20-26) / 120.1 / A(18-16-19) / 118.32 / A(15-17-26) / 118.84
A(22-19-25) / 118.7 / A(16-18-21) / 122.21 / A(16-19-20) / 121.63
A(19-22-20) / 119.1 / A(16-18-27) / 118.64 / A(16-19-21) / 118.86
A(19-22-23) / 120.3 / A(17-20-21) / 121.06 / A(17-20-19) / 118.22
A(20-22-23) / 120.6 / A(17-20-22) / 119.15 / A(17-20-22) / 120.86
A(22-20-26) / 118.8 / A(18-21-20) / 118.35 / A(20-17-26) / 119.11
A(24-27-28) / 92.3 / A(18-21-23) / 120.72 / A(20-19-21) / 119.51
A(24-27-29) / 178.7 / A(21-18-27) / 119.15 / A(19-20-22) / 120.93
A(24-27-30) / 88.3 / A(21-20-22) / 119.79 / A(24-23-25) / 117.01
A(24-27-11) / 92.4 / A(20-21-23) / 120.93 / A(24-23-29) / 135.67
A(28-27-29) / 88.8 / A(25-24-26) / 117.72 / A(25-23-29) / 107.33
A(28-27-30) / 81.9 / A(24-26-3) / 96.37 / A(23-25-2) / 99.4
A(27-28-31) / 113.3
A(27-28-40) / 125.4
A(28-27-11) / 98.3
A(29-27-30) / 91.3
A(27-29-41) / 124.3
A(29-27-11) / 88
A(27-30-32) / 91.1
A(27-30-49) / 99.7
A(30-27-11) / 179.3
A(31-28-40) / 120.6
A(28-31-32) / 117
A(28-31-33) / 123.4
A(28-40-42) / 122.7
A(28-40-53) / 98.4
A(29-41-42) / 123
A(29-41-43) / 120.5
A(30-32-31) / 114.5
A(30-32-34) / 123.7
A(32-30-49) / 97.4
A(32-31-33) / 119.5
A(31-32-34) / 121.7
A(31-33-35) / 118.3
A(31-33-36) / 119.6
A(32-34-37) / 119.1
A(32-34-38) / 121.2
A(35-33-36) / 122.1
A(33-35-37) / 122.7
A(33-35-52) / 118.6
A(37-34-38) / 119.7
A(34-37-35) / 118.6
A(34-37-39) / 120.7
A(35-37-39) / 120.7
A(37-35-52) / 118.7
A(40-42-41) / 120.1
A(40-42-44) / 118.7
A(42-40-53) / 88.7
A(42-41-43) / 116.5
A(41-42-44) / 120.3
A(41-43-45) / 122.8
A(41-43-50) / 118.9
A(42-44-46) / 119.9
A(42-44-47) / 118.4
A(43-45-46) / 118.9
A(43-45-48) / 120.4
A(45-43-50) / 118.3
A(46-44-47) / 121.6
A(44-46-45) / 121.4
A(44-46-51) / 120
A(46-45-48) / 120.8
A(45-46-51) / 118.5
A(12-11-27) / 100.9