Документ взят из кэша поисковой машины. Адрес оригинального документа : http://analyt.chem.msu.ru/preconcentration/pletnev/papers/cc97/table.html
Дата изменения: Sat Nov 25 18:05:50 2006
Дата индексирования: Mon Oct 1 20:39:31 2012
Кодировка:

Calculated and experimental geometries of the nickel(ll) and iron(II) complexes (bond lengths and angles in the coordination sphere; the standard deviations are calculated for all bond and torsional angles)

Complex

Method

r(M-N), A

Q (NMN), deg

s

bond angles

torsional angles

Ni(En)²⁺
X-ray [22]

This work

Calculated in [5]

Calculated in [8]
2.12

2.12

2.12

2.13
81.9,171.8

82.4,171.2

84.3

2.2

5.2

Ni(Dien)²⁺
X-ray [23]

This work

Calculated in [5]

Calculated in [8]
2.06, 2.14, 2.17

2.08, 2.14, 2.17

2.06,2.16

2.10,2.14,2.15
81.6, 87.6, 90.7, 96.5, 96.1, 162.5, 177.0

81.7, 86.8, 89.8,96.0,98.4, 162.2, 176.9

82.9

1.3

3.9

Ni(Dptn)²⁺
X-ray [23]

This work

Calculated in [5]
2.12, 2.17, 2.23

2.12, 2.18, 2.21

2.11,2.20
87.8, 88.8, 89.4, 89.2, 91.5,91.3,92.9, 176.5

84.3, 86.6, 88.0, 88.9, 93.0, 94.6, 96.7, 174.7

91.2

2.8

6.0

Ni(Tn)₃²⁺
X-ray* [24]

This work

Calculated in [5]

Calculated in [8]
2.14, 2.16

2.14, 2.17

2.13, 2.16

2.16
88.1, 87.0, 90.4, 93.2, 176.0

87.7, 90.1, 90.7, 91.6, 177.6

85.1

Ni(Tacn)²⁺
X-ray [25]

This work

Calculated in [5]

Calculated in [8]
2.10

2.10

2.09

2.12
82.6,95.6,99.4,177.1

83.4,93.7,99.6,175.6

84.5

1.0

1.5

Ni(Taptacn)²⁺
X-ray [26]

This work
2.14

2.13, 2.15
83.3, 88.8, 92.4, 95.5, 175.8

82.7, 89.9, 93.3, 93.9, 175.0

1.6

2.4

Ni(Tacd)²⁺
X-ray [27]

This work
2.10, 2.09

2.13, 2.13
82.7, 86.7

83.3, 88.2

1.1

1.8

Ni(Dipy)₃²⁺
X-ray [28]

This work

Calculated in [8]
2.09

2.09

2.08
78.6, 93.3, 94.4, 170.2

79.4, 91.2, 95.0, 172.0

1.1

6.1

Ni(Dipa)²⁺
X-ray [29]

This work

Calculated in [8]
2.10, 2.11

2.07, 2.15

2.08, 2.11
77.9, 88.2, 91.8, 102.1, 180.0

77.9, 85.2, 94.8, 102.1, 180.0

1.2

2.7

Ni(Terpy)²⁺
X-ray* [30]

This work

Calculated in [8]
2.02, 2.14

2.03, 2.14

2.06, 2.09
78, 92

77.1, 92.9

Ni(Tptcn)²⁺
X-ray* [31]

This work
2.05, 2.11

2.05, 2.10
81.1, 83.4, 96.7, 98.7, 164.3

80.8, 83.9, 95.8, 100.7, 163.4

Fe(Tacn)²⁺
X-ray* [32]

This work
2.03

2.02
84.2

85.7

Fe(Dipy)₃²⁺
X-ray [33]

This work
1.97

1.96
81.5,88.4,91.5,175.3

83.4,88.5,94.1,176.5

1.6

4.4

Fe(Terpy)²⁺
X-ray [34]

This work
1.89, 1.99

1.91, 1.99
80.6,91.5,99.4,161.1,178.5

80.2, 91.6, 99.8, 160.5, 179.8

1.1

3.0

Fe(Phen)²⁺
X-ray [35]

This work
1.97

1.96
83.0,91.7,92.8,173.9

82.4,89.7,94.1,175.0

1.5

2.4

Fe(Pic)3²⁺
X-ray [36]

This work
1.97,2.02

1.98.2.01
81.6, 90.4, 93.3,94.4, 95.6,96.8, 168.3, 176.5

82.5, 90.5, 91.6, 94.7, 94.8, 96.2, 171.0, 174.7

1.3

3.2

Fe(Tptcn)²⁺
X-ray* [37]

This work
1.98,2.00

1.97,2.00
83.1, 86.4, 94.8, 96.0, 169.0

82.9, 87.5, 92.2, 98.5, 168.4

Fe(Dipa)²⁺
X-ray [29]

This work
1.95,2.00

1.96,2.00
80.8, 89.1, 94.0, 96.6, 97.6, 100.1, 173.9, 175.1

81.6, 87.8, 93.1, 97.7, 101.6, 95.3, 173.9, 178.6

1.4

1.5

Fe(Tpen)²⁺
X-ray [38]

This work
1.99,2.00

1.96,2.02
81.3, 84.1, 87.3,92.0, 96.3, 111.5, 166.6, 179.0

81.4, 84.6, 86.4, 90.0, 100.0, 112.0, 165.3, 173.9

1.3

5.2

* Deviations not computed if the experimental data are scarce.

Complex	Method	r(M-N), A	Q (NMN), deg	s
Complex	Method	r(M-N), A	Q (NMN), deg	bond angles	torsional angles
Ni(En)²⁺	X-ray [22] This work Calculated in [5] Calculated in [8]	2.12 2.12 2.12 2.13	81.9,171.8 82.4,171.2 84.3	2.2	5.2
Ni(Dien)²⁺	X-ray [23] This work Calculated in [5] Calculated in [8]	2.06, 2.14, 2.17 2.08, 2.14, 2.17 2.06,2.16 2.10,2.14,2.15	81.6, 87.6, 90.7, 96.5, 96.1, 162.5, 177.0 81.7, 86.8, 89.8,96.0,98.4, 162.2, 176.9 82.9	1.3	3.9
Ni(Dptn)²⁺	X-ray [23] This work Calculated in [5]	2.12, 2.17, 2.23 2.12, 2.18, 2.21 2.11,2.20	87.8, 88.8, 89.4, 89.2, 91.5,91.3,92.9, 176.5 84.3, 86.6, 88.0, 88.9, 93.0, 94.6, 96.7, 174.7 91.2	2.8	6.0
Ni(Tn)₃²⁺	X-ray* [24] This work Calculated in [5] Calculated in [8]	2.14, 2.16 2.14, 2.17 2.13, 2.16 2.16	88.1, 87.0, 90.4, 93.2, 176.0 87.7, 90.1, 90.7, 91.6, 177.6 85.1
Ni(Tacn)²⁺	X-ray [25] This work Calculated in [5] Calculated in [8]	2.10 2.10 2.09 2.12	82.6,95.6,99.4,177.1 83.4,93.7,99.6,175.6 84.5	1.0	1.5
Ni(Taptacn)²⁺	X-ray [26] This work	2.14 2.13, 2.15	83.3, 88.8, 92.4, 95.5, 175.8 82.7, 89.9, 93.3, 93.9, 175.0	1.6	2.4
Ni(Tacd)²⁺	X-ray [27] This work	2.10, 2.09 2.13, 2.13	82.7, 86.7 83.3, 88.2	1.1	1.8
Ni(Dipy)₃²⁺	X-ray [28] This work Calculated in [8]	2.09 2.09 2.08	78.6, 93.3, 94.4, 170.2 79.4, 91.2, 95.0, 172.0	1.1	6.1
Ni(Dipa)²⁺	X-ray [29] This work Calculated in [8]	2.10, 2.11 2.07, 2.15 2.08, 2.11	77.9, 88.2, 91.8, 102.1, 180.0 77.9, 85.2, 94.8, 102.1, 180.0	1.2	2.7
Ni(Terpy)²⁺	X-ray* [30] This work Calculated in [8]	2.02, 2.14 2.03, 2.14 2.06, 2.09	78, 92 77.1, 92.9
Ni(Tptcn)²⁺	*X-ray [31] This work**	2.05, 2.11 2.05, 2.10	81.1, 83.4, 96.7, 98.7, 164.3 80.8, 83.9, 95.8, 100.7, 163.4
Fe(Tacn)²⁺	*X-ray [32] This work**	2.03 2.02	84.2 85.7
Fe(Dipy)₃²⁺	X-ray [33] This work	1.97 1.96	81.5,88.4,91.5,175.3 83.4,88.5,94.1,176.5	1.6	4.4
Fe(Terpy)²⁺	X-ray [34] This work	1.89, 1.99 1.91, 1.99	80.6,91.5,99.4,161.1,178.5 80.2, 91.6, 99.8, 160.5, 179.8	1.1	3.0
Fe(Phen)²⁺	X-ray [35] This work	1.97 1.96	83.0,91.7,92.8,173.9 82.4,89.7,94.1,175.0	1.5	2.4
Fe(Pic)3²⁺	X-ray [36] This work	1.97,2.02 1.98.2.01	81.6, 90.4, 93.3,94.4, 95.6,96.8, 168.3, 176.5 82.5, 90.5, 91.6, 94.7, 94.8, 96.2, 171.0, 174.7	1.3	3.2
Fe(Tptcn)²⁺	*X-ray [37] This work**	1.98,2.00 1.97,2.00	83.1, 86.4, 94.8, 96.0, 169.0 82.9, 87.5, 92.2, 98.5, 168.4
Fe(Dipa)²⁺	X-ray [29] This work	1.95,2.00 1.96,2.00	80.8, 89.1, 94.0, 96.6, 97.6, 100.1, 173.9, 175.1 81.6, 87.8, 93.1, 97.7, 101.6, 95.3, 173.9, 178.6	1.4	1.5
Fe(Tpen)²⁺	X-ray [38] This work	1.99,2.00 1.96,2.02	81.3, 84.1, 87.3,92.0, 96.3, 111.5, 166.6, 179.0 81.4, 84.6, 86.4, 90.0, 100.0, 112.0, 165.3, 173.9	1.3	5.2