234
R. Barbieri et al.
Table 12.3. Molecular dynamics data for organotin(IV) complexes with adenosine-5'-monophosphate
and the model ligand phenylphosphate, and for organotin(IV)-DNA condensates
No. Compound or system a
Me 2 Sn(AMP)·2 Hp
2 nBu2Sn(AMP)'2 Hp
3 Me 2 Sn[P0 3 (OPh)]
4 Et 2 Sn[P0 3 (OPh)]
5 nBu2Sn[P03(OPh)]
6 MeSnCln(DNA monomer)3_n e, gel I
idem, gel II
idem, lyophil. II
7 Me 2 Sn(DNA monomer)2' lyophil.
8 Me 3 Sn(DNA monomer), lyophil.
9 Et 2 Sn(DNA monomer)2 ' gel
10
idem, lyophil.
11
Et 3 Sn(DNA monomer), gel
12
idem, lyophil.
10 2 dln(A r / A 77 . 3 ) / dT' Trange
(K-')
(K)
-0.95
78 - 295
-1.28
78 -228
-1.303
78 -215
-l.025
78 - 165.5
-1.947
78 -195
-0.866 (0.996)
77.3 -181.7
-0.911 (0.999)
77.3 - 140.0
-0.944 (0.988)
77.3 - 298
-1.220 (0.996)
77.3 - 293
-1.555 (0.989)
77.3 - 220
-1.724 (0.984)
77.3 - 161.4
-1.250 (0.996)
77.3 - 269.5
- 3.177 (0.985)
77.3 -130.5
-2.045 (0.993)
77.3 - 221
Reference
Barbieri et al. 1987
Posante 1996
Barbieri et al. 1995
Posa nte 1996
Barbieri et al. 1995
Po sa nte 1996
Barbieri et al. 1995
a Absorber samples: No. 1-5: crystalline solid complexes of adenosine-5'-monophosphate (AMP) and
phenylphosphate. No. 6-12: organotin(IV)-DNA condensates in gel as well as lyophilized (freezedried) phases (see note a to Table 12.2). DNA monomer = DNA (calf thymus) monomeric unit baseribose-phosphate; MWav = 315.
b Slopes of normalized total areas under the resonant peaks vs. T, correlation coefficients (whenever
reR0rted) in parentheses. No. 1-5: total areas are normalized to the area at 78 K. Functions
1 02dln (A r ) / dT (K- 1 ) are reported for the MeSn-DNA condensates, NO.6.
e "gel I" and "gel II" refer to two independent sets of measurements effected on different gel
preparations; "lyophil. II" consists of the freeze-dried "gel II" sample. In all samples,
r = [Sn] 1 [DNA monomer] = 0.4 in the gel preparation. See note a to Table 12.2.
Me
(R%P02~ 1/ °l(OR)2
/sn~
(RO)102
I OH2
Hp
a
No. 1-4
Mealed = (+)2.26
Alk
Hp
I °2P(ORh
~Sn/
«RO)102) /
I ~(OH2)
(HP)
Alk
(Ol(OR)2)
b
No. 5-8
Mealed = (+)4.60
°2P(OR)2
Alk~1
/Sn-Alk
Alk/
I
Hp
c
No. 9-13
Mealed = (-)3.87
Fig. 12.1. Point-charge model simulation of the tin environment in the complexes and systems listed
in Table 12.2. Regular structures assumed in the calculations. (ROlzpoi-) stands for DNA phosphodiester
R. Barbieri et al.
Table 12.3. Molecular dynamics data for organotin(IV) complexes with adenosine-5'-monophosphate
and the model ligand phenylphosphate, and for organotin(IV)-DNA condensates
No. Compound or system a
Me 2 Sn(AMP)·2 Hp
2 nBu2Sn(AMP)'2 Hp
3 Me 2 Sn[P0 3 (OPh)]
4 Et 2 Sn[P0 3 (OPh)]
5 nBu2Sn[P03(OPh)]
6 MeSnCln(DNA monomer)3_n e, gel I
idem, gel II
idem, lyophil. II
7 Me 2 Sn(DNA monomer)2' lyophil.
8 Me 3 Sn(DNA monomer), lyophil.
9 Et 2 Sn(DNA monomer)2 ' gel
10
idem, lyophil.
11
Et 3 Sn(DNA monomer), gel
12
idem, lyophil.
10 2 dln(A r / A 77 . 3 ) / dT' Trange
(K-')
(K)
-0.95
78 - 295
-1.28
78 -228
-1.303
78 -215
-l.025
78 - 165.5
-1.947
78 -195
-0.866 (0.996)
77.3 -181.7
-0.911 (0.999)
77.3 - 140.0
-0.944 (0.988)
77.3 - 298
-1.220 (0.996)
77.3 - 293
-1.555 (0.989)
77.3 - 220
-1.724 (0.984)
77.3 - 161.4
-1.250 (0.996)
77.3 - 269.5
- 3.177 (0.985)
77.3 -130.5
-2.045 (0.993)
77.3 - 221
Reference
Barbieri et al. 1987
Posante 1996
Barbieri et al. 1995
Posa nte 1996
Barbieri et al. 1995
Po sa nte 1996
Barbieri et al. 1995
a Absorber samples: No. 1-5: crystalline solid complexes of adenosine-5'-monophosphate (AMP) and
phenylphosphate. No. 6-12: organotin(IV)-DNA condensates in gel as well as lyophilized (freezedried) phases (see note a to Table 12.2). DNA monomer = DNA (calf thymus) monomeric unit baseribose-phosphate; MWav = 315.
b Slopes of normalized total areas under the resonant peaks vs. T, correlation coefficients (whenever
reR0rted) in parentheses. No. 1-5: total areas are normalized to the area at 78 K. Functions
1 02dln (A r ) / dT (K- 1 ) are reported for the MeSn-DNA condensates, NO.6.
e "gel I" and "gel II" refer to two independent sets of measurements effected on different gel
preparations; "lyophil. II" consists of the freeze-dried "gel II" sample. In all samples,
r = [Sn] 1 [DNA monomer] = 0.4 in the gel preparation. See note a to Table 12.2.
Me
(R%P02~ 1/ °l(OR)2
/sn~
(RO)102
I OH2
Hp
a
No. 1-4
Mealed = (+)2.26
Alk
Hp
I °2P(ORh
~Sn/
«RO)102) /
I ~(OH2)
(HP)
Alk
(Ol(OR)2)
b
No. 5-8
Mealed = (+)4.60
°2P(OR)2
Alk~1
/Sn-Alk
Alk/
I
Hp
c
No. 9-13
Mealed = (-)3.87
Fig. 12.1. Point-charge model simulation of the tin environment in the complexes and systems listed
in Table 12.2. Regular structures assumed in the calculations. (ROlzpoi-) stands for DNA phosphodiester