Table 1 Important optimized bond lengths (Å) and bond angles (°) of the [Mn₂ (FA)(Bpy)₂(H₂O)₂Cl₂] (Chelate 1), and [Mn₂ (FA)(Phen)₂(H₂O)₂Cl₂] (Chelate 2).

Bond lengths (Å)

Mn1-N8

1.201

1.489

Mn1-N9

1.510

1.730

Mn1-O1

1.210

1.249

Mn1-O2

1.526

1.971

Mn1-O7

1.914

2.130

Mn1-Cl1

2.051

1.964

Mn2-N10

1.261

1.712

Mn2-N11

1.742

1.713

Mn2-O5

1.710

1.942

Mn2-O6

1.231

1.904

Mn2-O8

1.924

2.149

Mn2-Cl2

2.024

1.891

Angles (°)

N8-Mn1-N9

89.661

91.396

O1-Mn1-O2

86.450

80.626

O1-Mn1-N9

90.863

88.530

O2-Mn1-N8

92.993

98.893

O1-Mn1-Cl1

89.627

86.589

O2-Mn1-Cl1

90.506

91.057

N8-Mn1-Cl1

89.263

97.465

N9-Mn1-Cl1

87.880

95.716

O7-Mn1-N8

94.760

91.521

O7-Mn1-N9

88.213

88.352

O1-Mn1-N8

178.754

175.93

O2-Mn1-N9

176.876

166.857

O7-Mn1-Cl1

174.375

170.025

N10-Mn2-N11

86.401

89.747

O5-Mn2-O6

85.062

69.427

O5-Mn2-N10

98.552

101.158

O6-Mn2-N11

89.974

98.701

O5-Mn2-Cl2

93.528

87.513

O6-Mn2-Cl2

89.120

88.635

N10-Mn2-Cl2

91.347

97.903

N11-Mn2-Cl2

87.279

99.113

O8-Mn2-N10

93.081

88.823

O8-Mn2-N11

85.149

87.186

O8-Mn2-O5

93.592

84.965

O8-Mn2-O6

85.964

83.709

O5-Mn2-N11

174.955

166.403

O6-Mn2-N10

176.319

168.407

O8-Mn2-Cl2

170.968

170.762

N8- N9- O1-O2

+ 0.587*

-5.012*

N11-N10- O5-O6

+ 0.373*

+ 0.068*