Parameters

In solid phase

Exp. [14]

In gas phase

HF/6-31G(d, p)

In gas phase

B3LYP/6-31G(d, p)

In water phase

B3LYP/6-31G(d, p)

Bond length (Ǻ)

Zn-Cl²²

2.239

2.256

2.232

2.255

Zn-Cl²³

2.255

2.314

2.320

2.322

Zn-N¹⁽¹²⁾

2.024

2.116

2.054

2.039

S³⁽¹⁵⁾-C²⁽¹³⁾

1.726

1.738

1.758

1.755

S³⁽¹⁵⁾-C⁴⁽¹⁷⁾

1.712

1.746

1.754

1.753

C²⁽¹³⁾-N⁶⁽¹⁶⁾

1.337

1.339

1.352

1.346

N¹⁽¹²⁾-C²⁽¹³⁾

1.316

1.300

1.324

1.328

N¹⁽¹²⁾-C⁵⁽¹⁴⁾

1.384

1.392

1.391

1.391

C⁴⁽¹⁷⁾-C⁵⁽¹⁴⁾

1.332

1.328

1.350

1.351

Bond angle (grad)

Cl²²-Zn-Cl²³

113.5

127.3

125.8

120.9

Cl²³-Zn-N¹⁽¹²⁾

108.5

105.8

104.7

106.6

Cl²²-Zn-N¹⁽¹²⁾

106.5

104.8

105.2

107.9

N¹-Zn-N¹²

109.6

107.1

111.1

106.1

C²⁽¹³⁾-S³⁽¹⁵⁾-C⁴⁽¹⁷⁾

89.1

89.1

89.2

89.2

Zn-N¹⁽¹²⁾-C²⁽¹³⁾

128.5

130.3

129.5

128.5

Zn-N¹⁽¹²⁾-C⁵⁽¹⁴⁾

120.7

118.6

119.0

119.6

C²⁽¹³⁾-N¹⁽¹²⁾-C⁵⁽¹⁴⁾

111.0

111.1

111.5

111.3

S³⁽¹⁵⁾-C²⁽¹³⁾-N⁶⁽¹⁶⁾

121.6

121.1

122.1

122.2

S³⁽¹⁵⁾-C²⁽¹³⁾-N¹⁽¹²⁾

113.3

114.0

113.4

113.6

N⁶⁽¹⁶⁾-C²⁽¹³⁾-N¹⁽¹²⁾

125.0

124.9

124.5

124.3

N¹⁽¹²⁾-C⁵⁽¹⁴⁾-C⁴⁽¹⁷⁾

115.7

116.9

115.9

115.9

S³⁽¹⁵⁾-C⁴⁽¹⁷⁾-C⁵⁽¹⁴⁾

110.7

109.7

110.0

110.1

Dihedral angle (grad)

C⁵⁽¹⁴⁾-N¹⁽¹²⁾-Zn-Cl²²

-

23.97

24.57

30.03

C²⁽¹³⁾-N¹⁽¹²⁾-Zn-Cl²³

-

20.70

20.79

28.83

C⁵⁽¹⁴⁾-N¹⁽¹²⁾-Zn-N¹²⁽¹⁾

-

87.02

88.69

85.40