ANEXO A3 – CÁLCULOS E RESULTADOS - USP · 160 ANEXO A3 – CÁLCULOS E RESULTADOS . Tabela A3.1-...

160

ANEXO A3 – CÁLCULOS E RESULTADOS

Tabela A3.1- Distâncias de Ligação na Coordenação do Átomo de Paládio e Comparação com o Raio Covalente Normal

Pd-C Å Pd-N Å Pd-Cl Å Pd-P Å Pd-S Å porPd 1,991(5)

2,006(5) 1,992(5) 1,998(5)

cyPd1 2,006(1) 1,982(2) 2,067(1)

2,391(3)

cyPd2 2,011(5); 2,033(6); 2,046(4); 2,018(5); 2,026(6); 2,049(5)

2,262(2); 2,297(2)

cyPd3 1,981(6); 1,972(6),

2,011(5); 2,085(5); 2,126(5); 2,020(5); 2,089(5); 2,140(5),

cyPd4 2,035(6), 2,3541(2); 2,2562(2),

2,423(2),

cyPd5 1,985(5); 1,989(6),

2,005(4); 2,063(4); 2,098(4); 2,018(4); 2,056(5); 2,094(4),

cyPd6 1,974(7); 2,011(6),

2,001(5); 2,030(5); 2,096(6); 1,991(6); 2,039(6); 2,129(6),

cyPd7 2,043(3), 2,160(3), 2,3463(8); 2,2378(8),

cyPd8 1,993(3), 2,068(2), 2,3378(8); 2,4597(8),

cyPd9 2,006(5); 1,928(6),

2,098(4), 2,3929(2),

cyPd10 2,037(7); 2,023(7),

2,111(6); 2,147(6); 2,107(7); 2,153(6),

2,258(2); 2,247(2),

cyPd11 1,979(9); 1,988(8),

2,060(7); 2,054(8); 2,064(7); 2,086(7),

2,454(3); 2,457(3),

R,C,N, 2,08 2,01 2,30 2,37 2,33

161

Tabela A3.2 - Comparação de Valores de distâncias (Å) com a Literatura

Pd-C Pd-N Pd-P Pd-Cl N-N azida Referencia

1 [Cu{Pd(CN)4}(pn)]n 1,991(5)

2,006(5)

1,992(5)

1,988(5)

2 Pd C16 H22 N2 Cl2 1,910(1) 2,006(2)

2,074(1) 2,391(3)

3 {[Pd(CH2 – N(CH3)2) (CL)C=C(Ph)] (µ-Cl)}2 1,993(3) 2,068(2) 2,4517(8); 2,3378(7)

4 {[Pd (C2, N-dmpa) (Cl) (C1- benzonitrila)]} 1,928(6); 2,006(5) 2,098(4); 2,3929(2)

5

{[Pd(C2,N-dmba)(N3)]( µ-dppe)} 2,028(8); 2,026(8)

2,141(2)*; 2,136(1)*; 2,144(7); 2,165(2)*; 2,118(1)*; 2,146(7)

2,254(2); 2,245(2)

1,062(2); 1,174(2); 1,158(1); 1,24(2); 0,952(2); 1,165(1); 1,25(2); 1,28(2)

6 {[Pd(CH2-N(CH3)2)(Cl)C=C(Ph)]2}(µ-Cl)(µ-N3) 1,979(9); 1,988(8)

2,060(7)*; 2,064(7); 2,054(8); 2,086(7) 2,454(3);

2,457(3) 1,163(1); 1,145(1)

7 C19H19ClNPPd 2,039(3) 2,172(2) 2,196(1) 2,3761(6) REDDY, 2002

8 C26H27ClNO2PPd 2,040(4) 2,177(3) 2,196(1) 2,3778(7) REDDY, 2002

9 C37H34BF4NP2Pd 2,053(2) 2,165(2) 2,2756(6) 2,333(2)

REDDY, 2002

10 C28H25Cl3NOPPd 1,983(3) 2,284(2)

2,2494(7) 2,3214(6)

2,3778(7) REDDY, 2002

11

[{Pd[CH2CMe2C(=N-NMePh)Me]}2]

1,985(1)

1,996(1)

2,334(5) 2,490(4)

GASPARRINI, 1985

162

Tabela A3.2 - Continuação

12 [{Pd[CH2C(=N-NmePh)But]Cl}2] 1,959(1) 2,063(1) 2,322(4) 2,450(5)

GASPARRINI, 1985

13 [(C6H4CH2NMe2-C2,N)2Pd2Cl2(µ-dppf)] 2,010(7) 2,146(5) 2,251(2) 2,397(2) FANG MA 2000

14 [(C6H4CH2NMe2-C2,N)Pd(dppp-P,P,)[PF6] 2,070(2) 2,180(1) 2,247(5) 2,391(5)

FANG MA 2000

15 [(C6H4CH2NMe2-C2,N)2Pd2(µ-Cl)(µ-dppm)][PF6] 1,993(4) 2,159(3) 2,256(1) 2,429(8) FANG MA 2000

16 [(C6H4CH2NMe2-C2)Pd(Cl)(dppf-P, P)][PF6] 2,038(7) 2,266(2) 2,401(2)

2,393(2) FANG MA 2000

17 [(C6H4CH2NMe2-C2,N)-(C6H4CH2NMe2-C2)Pd2Cl(µ-Cl)(µ-dppm)][PF6]

2,055(9) 2,030(1) 2,134(8) 2,233(2)

2,267(2)

2,453(2) 2,386(2) 2,429(3)

FANG MA 2000

18 C8H21N2ClPd 2,023(6) 2,060(5) 2,081(5) 2,469(2) ARNEK, 1987

19 C30H52N2Si3Pd2Br 0,15Cl 1,85.0,5C6H6

1,978(4) 1,961(4)

2,068(3) 1,961(4)

2,305(6) 2,462(2) 2,314(6) 2,462(2)

KLEIJ, 2001

20 C52H84N4Si4Pd4Cl4

1,977(6) 1,955(8)

2,078(6) 2,094(6)

2,461(2) 2,334(2) 2,465(2) 2,356(2)

KLEIJ, 2001

21 [(Pd{C6H3(CH2Nme2)2-o ,o’))2(µ-Cl)]BF4

1,929(4) 1,909(4)

2,105(3) 2,100(4) 2,094(3) 2,104(3)

2,463(1) 4,458(1)

GROVE, 1982

22

[As(C6H5)4]2[Pd2(N8)6]α

1,994(1) 2,015(9) 2,016(1) 1,993(1)

1,215(1) 1,122(1) 1,195(1) 1,156(1) 1,239(1) 1,142(1)

FEHLHAMMER,1972

163


23 Pd(C 7H 10N 2)(C 8H 16NO)Cl

2,052(4)

2,086(3) 2,038(3)

2,413(1)

FERGUSON, 1982

24 C9H19Cl2NPd

2,175(7) 2,143(8) 2,039(8)

2,198(6) 2,334(2) FERGUSON,

1984

25 [Pd{2-Ph2P(O)C6H4NHCH2Ph}-Cl2·CH2Cl2 2,032(2)

2,0557(3) 2,3028(7) 2,2894(6)

DOHERTY, 2002

26 [Pd{2-PPh2C6H4N=C(H)Ph}-Cl2]·0.5CH2Cl2 2,063(2) 2,2104(6) 2,2859(6)

2,3866(6) DOHERTY,

2002 27 [Pd{2-PPh2C6H4N=C(H)Ph}ClMe] 2,028(3) 2,196(3) 2,2004(1) 2,3834(9) DOHERTY,

2002 28 [Pd{2-PPh2C6H4N=C(H)C6H4-2-

PPh2}CH3][Cl]·2CH2Cl2

2,052(6) 2,136(9) 2,2648(1) 2,2742(1)

DOHERTY, 2002

29 Trans-PdMe(N3)(Pme3)2 2,044(7) 2,132(9)* 2,310(2) 2,319(2)

1,206(1) 1,144(9)

KIM, 1997

30 Trans-PdMe[CN4(C6H11)](Pme3)2 2,054(8) 2,095(7) 2,297(2)

2,285(2) KIM, 1997

31 trans-PdMe(N3)(PMe3)2 2,010(3) 2,114(3)* 2,3252(8)

2,3106(8) 1,176(4)

1,152(4) KIM,2000

32 trans-Pd(COMe)(NCO)(PMe3)2 1,963(5) 2,119(5) 2,324(1)

2,318(1) KIM,2000

33 trans-(p-H-C6H4)Pd(NCN-2,6-Me2C6H3)(PMe3)2 2,014(3) 2,087(3) 2,311(9)

2,323(8) KIM,2000

34 Pd(CN)Cl[µ-Ph2PCH2C-(NH)C(CN)PPh2]Pd(C N)

2,0001(8) 2,015(7)

2,167(6) 2,092(6) 2,151(5)

2,255(2) 2,239(2)

2,405(2) BRAUNSTEIN, 1983

35 C39H41NPClFePd‚1/2C2H5OH 2,013(7) 2,153(6) 2,236(2) 2,383(2) ZHAO, 1997

36 C40H43NPClFePd 2,000(5) 2,147(4) 2,250(1) 2,372(2) ZHAO, 1997

37 C23H28ClFNPPd 2,012(7) 2,126(7) 2,215(3) 2,397(2) PABEL, 1996

38 C24H31ClNOPPd 1,997(4) 2,155(4) 2,227(1) 2,398(1) PABEL, 1996

39 (2-Me2NCH2C6H4)-P (µ-Cl)(µ-CHtBu)Ta (O-2,6-Pr2C6H3)3

2,006(3) 2,1771(3) 2,086(3) 2,420(1)

LOHNER, 2002

164


40

[(2-Me2NCH2C6H4)-Pd (µ-Cl) (µ-ChtBu)TaCl3]2(µ-DME)

1,995(3)

2,123(3)

2,145(3) 2,445(1)

LOHNER, 2002

41 (2-Me2NCH2C6H4)Pd (µ-Cl)(µ-CH tBu )Ta (CH2CMe2Ph )Cl2

1,989(2) 2,145(2) 2,103(2) 2,4503(7)

LOHNER, 2002

42 C38H30Cl2N4Pd2 1,967(3) 2,027(4)

2,330(1) 2,460(1)

CLARK, 1985

43 [Pd2(C8H10N)2Cl2]

1,946(8) 1,946(7)

2,020(6) 2,019(5)

2,332(2) 2,333(2) 2,447(2) 2,478(2)

CALMUSCHI, 2002

44 [Pd(C8H10N)Cl(C5H5N)] 1,947(1)

1,994(1)

2,056(7) 2,040(7) 2,012(7) 2,042(8)

2,409(3) 2,430(3)

CALMUSCHI, 2002

45 [{Pd[(η5-C5H5)Fe{ η5-C5H3C(CH3)]]N(C6H4CH3-

4)}]( µ -Cl)}2] 1,969(9) 1,961(1)

2,071(8) 2,091(9)

2,328(3) 2,490(3) 2,470(3) 2,321(3)

JIE WU, 1998

46 [Pd(dmba)ClCH2CH2OCH3] 1,955(6) 2,141(5) 2,247(2) 2,365(2) BURROWS, 2000

47 [Pd(dmba)ClCH2CH2CH2OCH3] 2,034(4) 2,156(3) 2,2472(8) 2,3882(1) BURROWS, 2000

48 (+-)-[Pd{p-MeOC6H3CH=NCH2-(1S,2R,5S)- CHCH2CH2CHC(Me)2CHCH2}Cl(PPh3)]

2,011(5) 2,055(6)

2,082(4) 2,111(4)

2,264(1) 2,250(2)

2,380(2) 2,364(2)

ZHAO, 1998

49 (+-)-[{Pd[p-MeOC6H3CH=NCH2-(1S,2R,5S)- CHCH2CH2CHC(Me)2CHCH2]( µ-Cl)}2]

1,981(5) 1,968(5)

2,037(40 2,034(4)

2,340(1) 2,462(1) 2,346(1) 2,495(1)

ZHAO, 1998

50 [PdCl{kC,kN-(C]N)}(PPh3)] 2,010(3) 2,103(3) 2,2475(8) 2,3659(9) ALBERT, 1998

51 [NO2Pd(dien)]NO3

2,028(7) 2,041(4) 2,047(6); 2,048(4)

PAHOR, 1975

165


52 [NO2Pd(Et4dien)]NO3

2,053(1) 2,082(2) 1,988(1) 2,098(1)

PAHOR, 1975

53 [N3Pd(Et4dien)]NO3

2,077(1) 2,101(1) 1,985(1) 2,089(1)

1,130(2) 1,150(4)

PAHOR, 1975

54 [Pd{(η5-C5H5)Fe[η5-C5H3CH=N(CH2)nPh]}Cl(PEt3)] 1,999(6) 2,148(5) 2,243(2) 2,390(2) LÓPEZ, 1992

55 [Pd{ η5-C5H5)Fe[η5-C5H3)CH=NCH2Ph]}Cl(PPh3)] 2,004(5) 2,146(6) 2,247(2) 2,368(2) LÓPEZ, 1994

56 [Pd{ η5-C5H5)Fe[η5-C5H3CH2NMe2]}Cl 1,967(3) 2,112(3) 2,029(2) 2,411(1) LÓPEZ, 1994

57 [{Pd(C6H5-CH2N=C-(COC6H5)-C6H4)(µ-Cl)}2] 1,967(5) 2,026(4) 2,457(1) 2,317(1)

RANNINGER, 1994

*nitrogênio da azida

166

Tabela A3.3 - Comparação de valores de ângulo (o) de coordenação para estruturas similares

N Pd Cl N Pd C Cl Pd C C Pd C Cl Pd Cl N Pd P N Pd N C Pd P Referência

1

[Cu{Pd(CN)4}(pn)]n

88,1(2) 90,2(2) 88,4(2) 93,3(2) 178,1(2) 175,9(2)

2 Pd C16 H22 N2 Cl2 94,0(3) 176,6(4) 84,1(4)

176,3(3) 89,1(3)

92,8(5)

3 {[Pd(CH2–N(CH3)2)(Cl)C=C(Ph)](µ-Cl)}2 95,94(7) 82,76(1) 96,51(9) 84,79(3) 4 {[Pd(C2,N-dmpa)(Cl) (C1- benzonitrila)]} 92,35(1) 83,60(2) 90,04(2) 94,10(2) 5 {[Pd(C2,N-dmba)(N3)](µ-dppe)} 81,10(3)

80,80(3)* 90,75(4)*

92,20(4)* 93,40(4)* 94,70(5)*

94,70(3) 92,80(3)

6 {[Pd(CH2-N(CH3)2)(Cl)C=C(Ph)]2}(µ-Cl)(µ-N3)

95,60(2) 82,50(2)*

95,40(2) 82,50(2)*

99,00(3)* 83,00(3) 99,50(3)* 82,80(3)

7 [Pd{2-Ph2P(O)C6H4NHCH2Ph}-Cl2·CH2Cl2 93,63(4) 93,29(6)

91,48(2) 81,98(8) DOHERTY, 2002

8 [Pd{2-PPh2C6H4N=C(H)Ph}-Cl2]·0.5CH2Cl2 95,95(6) 91,68(2) 82,10(6) DOHERTY, 2002

9 [Pd{2-PPh2C6H4N=C(H)Ph}ClMe] 96,06(8) 89,92(1) 80,65(8) 93,82(1) DOHERTY, 2002

10 [Pd{2-PPh2C6H4N=C(H)C6H4-2-PPh2}CH3] [Cl]·2CH2Cl2

94,4(3) 80,1(3)

93,24(2) 92,62(2)

DOHERTY, 2002

11 Trans-PdMe(N3)(Pme3)2

85,9(3) 92,2(3)

90,1(2) 92,7(2)

KIM, 1997

12 Trans-PdMe[CN4(C6H11)](PMe3)2

94,6(2) 88,9(2) 87,3(2) 88,8(2)

KIM, 1997

13 [(C6H4CH2NMe2-C2,N)2Pd2Cl2(µ-dppf)] 91,8(2) 81,4(1) 98,0(2) FANG MA 2000

167

Tabela A3.3 - Comparação 14 [(C6H4CH2NMe2-C2,N)Pd(dppp-P,P,)[PF6] 79,5(7) 100,7(4) 91,8(6) FANG MA

2000 15 [(C6H4CH2NMe2-C2,N)2Pd2(µ-Cl)(µ-dppm)][PF6] 92,27(1) 81,6(2) 94,6(1) FANG MA

2000 16 [(C6H4CH2NMe2-C2)Pd(Cl)(dppf-P, P)][PF6] 89,1(2) 85,4(2) FANG MA

2000 17 [(C6H4CH2NMe2-C2,N)-(C6H4CH2NMe2-

C2)Pd2Cl(µ-Cl)(µ-dppm)][PF6] 90,7(3) 81,8(4) 88,8(2) 93,62(8) 91,7(2)

95,8(3) FANG MA 2000

18

[As(C6H5)4]2[Pd2(N8)6]α

96,7(4)*

93,1(5)*

93,5(6)*

76,8(2)*

FEHLHAM-MER, 1972

19 [Pd2(C8H10N)2Cl2]

95,67(2) 95,82(2) 81,2(3)

81,9(3) 96,1(2)

86,90(7) 96,5(2) 86,15(7)

CALMUS-CHI, 2002

20 [Pd(C8H10N)Cl(C5H5N)]

93,9(2) 89,6(2) 93,9(2) 89,9(2)

81,2(3) 95,5(4) 81,3(4) 95,1(4)

CALMUS-CHI, 2002

21

[{Pd[(η5-C5H5)Fe{ η5-C5H3C(CH3)]] (C6H4CH3-4)}]( µ -Cl)}2] [{Pd[(η5-C5H5)Fe{ η5-C5H3C ,H3)]]N(C6H4CH3-4)}]( µ -Cl)}2]

80,4(4) 79,5(5)

92,5(3) 93,4(4)

87,0(1) 86,6(1)

JIE WU, 1998

22 [Pd(dmba)ClCH2CH2OCH3] 92,5(2) 80,1(2) 96,7(2) BURROWS 2000

23 [Pd(dmba)ClCH2CH2CH2OCH3] 90,16(9) 82,72(1) 96,8(1) BURROWS 2000

24 (+-)-[Pd{p-MeOC6H3CH=NCH2-(1S,2R,5S)- CHCH2CH2CHC(Me)2CHCH2}Cl(PPh3)]

92,9(1) 92,3(2)

78,8(2) 82,4(2)

95,6(1) 91,9(1)

ZHAO, 1998

25 (+-)-[{Pd[p-MeOC6H3CH=NCH2-(1S,2R,5S)- CHCH2CH2CHC(Me)2CHCH2]( µ-Cl)}2]

96,6(1) 98,45(1)

81,5(2) 81,2(2)

95,5(1) 94,9(1)

86,42(4) 85,53(4)

ZHAO, 1998

26 [PdCl{kC,kN-(C]N)}(PPh3)] 93,58(8) 80,54(1) 94,68(9) ALBERT,

1998

168

Tabela A3.4 – Distância do paládio ao plano

Estrutura Distância do paládio ao plano (Å)

Referência

1 [Cu{Pd(CN)4}(pn)]n -0,821 1

2 Pd C16 H22 N2 Cl2 0,0169 2

3 C26 H44 N10 P2 Pd2 -0,0279

0,0355

3

4 C24H30N6Pd2 -0,0598

0,0446

4

5 C40H56N2P2SPdCl3 -0,0636 5

6 C36H34N6Pd2 -0,025380

0,025389

6

7 C32H26N6Pd2 -0,0520

-0,0272

7

8 C36H38N4P2Pd -0,0339 8

9 {[Pd(CH2 – N(CH3)2) (Cl)C=C(Ph)] (µ-Cl)]}2 0,006 9

10 {[Pd (C2, N-dmpa) (Cl) (C1-benzonitrila)]} 0,0023 10

11 {[Pd(C2, N-dmba)(N3)]2(µ-dppe)} -0,062 0,123

0,115 -0,086

11

12 {[Pd(CH2-N(CH3)2 (Cl)C=C(Ph)]2} (µ-Cl) (µ-

N3)

-0,0100

-0,0350

12

13 [Pd-C(C6H5)=C(Cl)CH2NMe2(µ -Cl)]2 0,005 Zanine, 2002

14 [Pd(C2F3O2)(C27H34N3)] 0,014 Bröring,2007

15 [Pd(CH3)Cl(C23-H25O2P)] 0,020 Elsegood, 2007

16 [Pd(O2CMe)2(4-FC6H3CHMe-NH2)2] -0,017

0,019

Calmuschi, 2004

17 (S)-NH2CHMeC6H3F -0,020 Calmuschi, 2004

18 [PdCl2{P(C6H5)3}2]1/2(p-C6H4Cl2)] 0,071 Kitano, 1983

169

Tabela 7 – Continuação

19 [Pd-C(o-F3CC6H4)=C(Cl)CH2NMe2(µ -Cl)]2 0,004 Zanine, 2002

20 cis-[Pd(N3)2(tmen) 0,011 Treu-Filho, 2007

21 [Pd(CH3)Cl(C24H21-NOP2)]_C2H6OS -0,012 Elsegood, 2007

22 cis-[Pd(Cl2(tmen)] 0,010 Treu-Filho, 2007

23 [Pd(dmba)Cl(L3)] 0,021 Burrows, 2000

24 [Pd2(L3)2Cl4] H2O 0,042 Lekkas, 2006

25 [PdCl(CH3)(C18H15P)2] 0,032 Otto, 2001

26 [Pd(µ-pz)(pzH)2]2+2 0,0557 Boixassa, 2003

27 [Cu(dpt)Pd(CN)4] 0,895 Manna, 2007

28 [Cu2(medpt)2Pd(CN)4](ClO4)2 , 3H2O 1,388 Manna, 2007

29 [Cu2(dien)2Pd(CN)4](ClO4)2 , 2CH3OH -0,590 Manna, 2007

30 [Cu2(iPrdien)2Pd(CN)4](ClO4)2 ,2H2O -1,026 Manna, 2007

31 [PdCl2(C6H5ClN)(C18H15P)],CH2Cl2 0,004 Asma, 2005

32 [Cu2Pd(CN)4(C6H15N3)2]Br2,

[Cu2Pd2(CN)8(C6H15N3)2],H2O

-0,65 Kuchár,2009

33 [Pd(C8H10N)Cl(C5H5N)] 0,024 Calmuschi-Cula,

2009

34 [PdBr(C8H10N)(C5H5N)] 0,034 Calmuschi-Cula,

2009

35 [PdBr(C8H9BrN)(C6H7N)] 0,020 Calmuschi-Cula,

2009

36 [Pd(C8H9BrN)I(C6H7N)] 0,010 Calmuschi-Cula,

2009

37 [Pd(C4H6N2)2Cl2] 0,015 Navarro, 1983

38 [Pd(l-OOCMe)4Co]2(l-OOCMe)2Pd(py)2 1,105 Nefedov, 2007

39 cis-Pd(2,2,bipyridine)(NO3)2 , H2O -0,017 Adrian, 2007

40 [Pd(PPh3 )Cl]2 (µ, η2 -SCNMe2 )2 0,031 Yih, 2003

41 Pd[PhP(C6H4-2-SCH2Cl)(C6H4-2-S)]

(Ph2PCH2CH2PPh2)]}+

0,0263 Benítez, 2006

170

Tabela 7 – Continuação

42 [Pd2(C2,N-dmba)2(µ-N3)( µ-Cl)] 0,0276 Almeida, 2007

43 [Pd(C2,N-dmba)(µ-N3)]2 -0,024 Almeida, 2007

44 C29H36ClN3OPd 0,072 Günay, 2009

45 C31H40ClN3OPd -0,012 Günay, 2009

46 PdCl2(CH3CN)2 0,013 Cui, 2009

47 [Pd(dmba)(µ-Cl)]2 -0,022 Mentes, 2004

48 [Pd(dmba)(PPh3)] 0,056 Mentes, 2004

49 Trans-PdMe(N3)(Pme3)2 0,0656 Kim, 1997

50 Trans-PdMe[CN4(C6H11)](Pme3)2 0,014 Kim, 1997

51 [Pd(N,C-dmba)(NCO)(2,3-lut)] 0,037 Ananias, 2004

52 [Pd(H2CCOMe)Cl(2,2,-bipy)] 0,029 Ananias, 2004

171

Tabela A3.5 – Ângulo Interatômico

Estrutura Ângulo (0) Referência

1 [Cu{Pd(CN)4}(pn)]n 177 1

2 Pd C16 H22 N2 Cl2 176,45 2

3 C26 H44 N10 P2 Pd2 175,32 3

4 C24H30N6Pd2 171,93 4

5 C40H56N2P2SPdCl3 175,2 5

6 C36H34N6Pd2 173,67 6

7 C32H26N6Pd2 175,5 7

8 C36H38N4P2Pd 175,85 8



11 {[Pd(C2, N-dmba)(N3)]2(µ-dppe)} 169 11

12 {[Pd(CH2-N(CH3)2 (Cl)C=C(Ph)]2} (µ-Cl) (µ-N3) 176,6 12

13 [Pd-C(C6H5)=C(Cl)CH2NMe2(µ -Cl)]2 179 Zanine, 2002



16 [Pd(O2CMe)2(4-FC6H3CHMe-NH2)2] 175,49 Calmuschi, 2004

17 (S)-NH2CHMeC6H3F 176,42 Calmuschi, 2004




21 [Pd(CH3)Cl(C24H21-NOP2)]_C2H6OS 177,93 Elsegood, 2007



24 [Pd2(L3)2Cl4] H2O 177,55 Lekkas, 2006

25 [PdCl(CH3)(C18H15P)2] 176,3 Otto, 2001


27 [Cu(dpt)Pd(CN)4] 178 Manna, 2007


172

29 [Cu2(dien)2Pd(CN)4](ClO4)2 , 2CH3OH 180 Manna, 2007

30 [Cu2(iPrdien)2Pd(CN)4](ClO4)2 ,2H2O 180 Manna, 2007

31 [PdCl2(C6H5ClN)(C18H15P)],CH2Cl2 177 Asma, 2005

32 [Cu2Pd(CN)4(C6H15N3)2]Br2,


178,3 Kuchár,2009

33 [Pd(C8H10N)Cl(C5H5N)] 175 Calmuschi-Cula,

2009


2009


2009


2009

37 [Pd(C4H6N2)2Cl2] 180 Navarro, 1983


39 cis-Pd(2,2,bipyridine)(NO3)2 , H2O 175,25 Adrian, 2007



(Ph2PCH2CH2PPh2)]}+

171,7 Benítez, 2006


43 [Pd(C2,N-dmba)(µ-N3)]2 174,9 Almeida, 2007

44 C29H36ClN3OPd 176,3 Günay, 2009

45 C31H40ClN3OPd 175,7 Günay, 2009

46 PdCl2(CH3CN)2 176,3 Cui, 2009

47 [Pd(dmba)(µ-Cl)]2 177,6 Mentes, 2004






173

Tabela A3.6 – Superfície de van der Waals

Estrutura VSA Referência

1 [Cu{Pd(CN)4}(pn)]n 320,02 1

2 Pd C16 H22 N2 Cl2 528,2 2

3 C26 H44 N10 P2 Pd2 1261,72 3

4 C24H30N6Pd2 753,27 4

5 C40H56N2P2SPdCl3 998,21 5

6 C36H34N6Pd2 949,18 6

7 C32H26N6Pd2 834,71 7

8 C36H38N4P2Pd 922,85 8



11 {[Pd(C2, N-dmba)(N3)]2(µ-dppe)} 1199,64 11

12 {[Pd(CH2-N(CH3)2 (Cl)C=C(Ph)]2} (µ-Cl) (µ-N3) 740,24 12

13 [Pd-C(C6H5)=C(Cl)CH2NMe2(µ -Cl)]2 395,48 Zanine, 2002



16 [Pd(O2CMe)2(4-FC6H3CHMe-NH2)2] 595,27 Calmuschi, 2004

17 (S)-NH2CHMeC6H3F 626,39 Calmuschi, 2004




21 [Pd(CH3)Cl(C24H21-NOP2)]_C2H6OS 592,8 Elsegood, 2007



24 [Pd2(L3)2Cl4] H2O 704,1 Lekkas, 2006

25 [PdCl(CH3)(C18H15P)2] 864,29 Otto, 2001


27 [Cu(dpt)Pd(CN)4] 500,74 Manna, 2007


174

29 [Cu2(dien)2Pd(CN)4](ClO4)2 , 2CH3OH 438,29 Manna, 2007

30 [Cu2(iPrdien)2Pd(CN)4](ClO4)2 ,2H2O 407,3 Manna, 2007

31 [PdCl2(C6H5ClN)(C18H15P)],CH2Cl2 625,67 Asma, 2005

32 [Cu2Pd(CN)4(C6H15N3)2]Br2,


393,04 Kuchár,2009

33 [Pd(C8H10N)Cl(C5H5N)] 373,6 Calmuschi-Cula,

2009


2009


2009


2009

37 [Pd(C4H6N2)2Cl2] 360,44 Navarro, 1983


39 cis-Pd(2,2,bipyridine)(NO3)2 , H2O 385,55 Adrian, 2007



(Ph2PCH2CH2PPh2)]}+

1058,22 Benítez, 2006


43 [Pd(C2,N-dmba)(µ-N3)]2 415,95 Almeida, 2007

44 C29H36ClN3OPd 803,53 Günay, 2009

45 C31H40ClN3OPd 863,02 Günay, 2009

46 PdCl2(CH3CN)2 859,99 Cui, 2009

47 [Pd(dmba)(µ-Cl)]2 326,62 Mentes, 2004






ANEXO A3 – CÁLCULOS E RESULTADOS - USP · 160 ANEXO A3 – CÁLCULOS E RESULTADOS . Tabela A3.1-...

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