Preparation and Theoretical Study of some Transition Metal ...

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Table (3) : structural parameters, bond length (ºA) and angles(º) of the studied Molecules.
Parameter
Bond lengths (ºA)
C(29)-H(61) 1.1000 1.1000 C(17)-H(51) 1.1130 1.1130 C(10)-H(41) 1.0900 1.0900 C(29)-C(24) 1.3370 1.4200
C(16)-C(24) 1.4970 1.4970 C(18)-C(19) 1.3370 1.4200 N(2)-C(17) 1.4380 1.4380 N(7)-C(16) 1.4380 1.4380
Du(11)-Cl(15) 1.9900 Du(11)-Cl(14) 1.9900 N(2)-Du(11) 1.6760 N(7)-Du(11) 1.6760
C(13)-Du(11) 1.7700 C(12)-Du(11) 1.7700 N(7)-C(8) 1.4380 1.4380 C(6)-N(7) 1.4380 1.4380
N(2)-C(3) 1.4380 1.4380 N(2)-C(1) 1.4380 1.4380 H(61)-C(29)-C(24) 120.0000 120.0000
C(24)-C(29)-C(28) 120.0000 1.4200 C(29)-C(24)-C(16) 120.0000 121.4000 C(22)-C(21)-C(20) 120.0000 1.4200
C(21)-C(20)-C(19) 120.0000 1.2600 C(20)-C(19)-C(18) 120.0000 1.5030 C(23)-C(18)-C(17) 120.0000 121.4000
H(51)-C(17)-H(50) 109.5200 109.4000 H(51)-C(17)-C(18) 109.4620 109.4100 H(51)-C(17)-N(2) 109.4620 1.4200
H(50)-C(17)-N(2) 109.4420 1.4200 C(18)-C(17)-N(2) 109.5000 1.4200 H(49)-C(16)-N(7) 109.4620 1.4200
H(48)-C(16)-N(7) 109.4420 1.4200 C(24)-C(16)-N(7) 109.5000 1.4200 H(47)-C(13)-Du(11) 109.4620 1.4200
H(46)-C(13)-Du(11) 109.4420 1.4200 H(45)-C(13)-Du(11) 109.5000 1.4200 H(44)-C(12)-Du(11) 109.4620 1.4200
H(43)-C(12)-Du(11) 109.4420 1.4200 H(42)-C(12)-Du(11) 109.5000 1.4200 Cl(15)-Du(11)-Cl(14) 177.2240 1.4200
Cl(15)-Du(11)-N(2) 89.8528 1.4200 Cl(15)-Du(11)-N(7) 87.2239 Cl(15)-Du(11)-C(13) 92.7722 Cl(15)-Du(11)-C(12)
90.1472
Cl(14)-Du(11)-N(2) 90.0000 Cl(14)-Du(11)-N(7) 90.0000 Cl(14)-Du(11)-C(13) 90.0000 Cl(14)-Du(11)-C(12) 90.0000
N(2)-Du(11)-N(7) 86.9600 N(2)-Du(11)-C(13) 90.0000 N(2)-Du(11)-C(12) 180.0000 N(7)-Du(11)-C(13) 176.9600
N(7)-Du(11)-C(12) 93.0400 C(13)-Du(11)-C(12) 90.0000 H(39)-C(8)-N(7) 109.4420 C(9)-C(8)-N(7) 109.5000
C(16)-N(7)-Du(11) 76.1677 C(16)-N(7)-C(8) 101.3470 C(16)-N(7)-C(6) 92.4261 Du(11)-N(7)-C(8) 120.0000
C(8)-N(7)-C(6) 120.0000 H(38)-C(6)-N(7) 109.4620
Bond angles(º)
N(2)-C(17) 1.4380 1.4380 Du(11)-Cl(15) 1.9900 Du(11)-Cl(14) 1.9900 N(2)-Du(11) 1.6760 N(7)-Du(11) 1.6760
C(13)-Du(11) 1.7700 C(12)-Du(11) 1.7700 N(7)-C(8) 1.4380 1.4380 C(6)-N(7) 1.4380 1.4380 N(2)-C(3)
1.4380 1.4380 N(2)-C(1) 1.4380 1.4380 H(51)-C(17)-N(2) 109.4620 1.4200 H(50)-C(17)-N(2) 109.4420 1.4200
C(18)-C(17)-N(2) 109.5000 C(13)-Du(11)-C(12) 90.0000 H(40)-C(8)-N(7) 109.4620 H(39)-C(8)-N(7) 109.4420
C(9)-C(8)-N(7) 109.5000 C(16)-N(7)-Du(11) 76.1677 C(16)-N(7)-C(8) 101.3470 Du(11)-N(7)-C(8) 120.0000
Du(11)-N(7)-C(6) 120.0000 H(38)-C(6)-N(7) 109.4620 H(37)-C(6)-N(7) 109.4420 H(36)-C(6)-N(7) 109.5000
H(34)-C(3)-N(2) 109.4620 124.3000 H(33)-C(3)-N(2) 109.4420 120.0000 C(4)-C(3)-N(2) 109.5000 120.0000
C(17)-N(2)-Du(11) 177.1540 120.0000 C(17)-N(2)-C(3) 57.1535 120.0000 Du(11)-N(2)-C(3) 120.0000
Du(11)-N(2)-C(1) 120.0000 120.0000 C(3)-N(2)-C(1) 120.0000 120.0000 H(32)-C(1)-N(2) 109.4620 120.0000
H(31)-C(1)-N(2) 109.4420 120.0000 H(30)-C(1)-N(2) 109.5000 120.0000
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