Skip to main content

Table 2 Theoretical geometric parameters (bond lengths and bond angles) for copper (II) based pefloxacin complexes

From: A perception into binary and ternary copper (II) complexes: synthesis, characterization, DFT modeling, antimicrobial activity, protein binding screen, and amino acid interaction

HPf

[Cu(Pf)2(H2O)2].3H2O

[Cu(HPf)(bipy)(NO3)]NO3.2H2O

[Cu(HPf)(phen)(NO3)]NO3.2H2O

(a) Bond Length (Ã…)

 C15-O20

1.246

Cu1-O1

2.369

Cu1-O2

2.145

Cu1-O3

2.249

 C15-O21

1.365

Cu1-O2

1.958

Cu1-O4

1.908

Cu1-O4

1.993

 O21-H44

1.016

Cu1-O3

1.955

Cu1-O5

1.927

Cu1-O5

1.944

 C2-O22

1.660

Cu1-O4

2.004

Cu1-N1

2.002

Cu1-N1

2.0185

 C18-N5

1.495

Cu1-O5

1.946

Cu1-N6

2.010

Cu1-N2

2.066

 C7-F24

1.407

Cu1-O8

2.425

C26-O4

1.337

C14-N5

1.428

 C8-N13

1.397

C17-F2

1.409

C9-O5

1.310

N4-C21

1.500

 C23-N17

1.473

C14-F1

1.406

C13-F1

1.404

O6-C20

1.254

 O22–-H44

1.660

O5–-H41

2.627

N3-C14

1.501

C13-F1

1.430

  

O2–-H1

2.712

    

(b) Bond Angle (o)

 O1-C13-O2

122.39

O1-Cu1-O2

73.46

O2-Cu1-O4

92.53

O3-Cu1-O4

87.84

 C13-O2-H20

110.87

O1-Cu1-O3

109.49

O2-Cu1-O5

102.56

O3-Cu1-O5

110.34

 C12-N1-C15

121.50

O1-Cu1-O4

86.91

O2-Cu1-N1

95.88

O3-Cu1-N1

97.22

 C11-N3-C17

112.98

O1-Cu1-O5

109.02

O2-Cu1-N6

87.43

O3-Cu1-N2

90.04

 C5-C6-F1

117.72

O1-Cu1-O8

174.30

N1-Cu1-N6

81.54

O4-Cu1-O5

91.68

 C7-N2-C10

119.66

O2-Cu1-O3

91.06

N1-Cu1-O4

93.57

O4-Cu1-N1

174.12

  

O2-Cu1-O4

91.32

N1-Cu1-O5

167.52

O4-Cu1-N2

95.69

  

O2-Cu1-O5

177.12

N6-Cu1-O4

167.51

O5-Cu1-N1

89.34

  

O2-Cu1-O8

102.45

N6-Cu1-O5

93.65

O5-Cu1-N2

158.58

  

O3-Cu1-O4

163.41

O4-Cu1-O5

93.34

N1-Cu1-N2

81.39

  

O3-Cu1-O5

86.73

    
  

O3-Cu1-O8

66.21

    
  

O4-Cu1-O5

90.27

    
  

O4-Cu1-O8

97.25

    
  

O5-Cu1-O8

74.96

   Â