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Tabela 4. Distâncias interatômicas (Å) e ângulos entre as ligações (graus) da
molécula de DPPH e DPPH-H.
Distancias interatômicas (Å) e ângulos entre as ligações (graus) – DPPH e DPPH-H
ANEL A ANEL B ANEL C
DPPH
DPPH-
H
DPPH
DPPH-
H
DPPH
DPPH-
H
2NC - 1C 1,355 1,347 1NC - 1C 1,390 1,393 1NC – 1C 1,423 1,408
1C - 2C 1,431 1,445 1C - 2C 1,403 1,400 1C - 2C 1,402 1,403
2C - 3C 1,383 1,390 2C - 3C 1,390 1,397 2C - 3C 1,392 1,398
3C - 4C 1,396 1,385 3C - 4C 1,400 1,398 3C - 4C 1,399 1,395
4C - 5C 1,391 1,396 4C - 5C 1,404 1,402 4C - 5C 1,400 1,399
5C - 6C 1,390 1,388 5C - 6C 1,393 1,394 5C - 6C 1,393 1,393
6C - 1C 1,433 1,433 6C - 1C 1,407 1,406 6C - 1C 1,401 1,401
2C - 2N 1,451 1,436 2C - 2H 1,110 1,111 2C - 2H 1,114 1,109
4C - 4N 1,443 1,443 3C - 3H 1,107 1,106 3C - 3H 1,110 1,108
6C - 6N 1,445 1,448 4C - 4H 1,110 1,108 4C - 4H 1,108 1,110
2N - 1O 1,241 1,263 5C - 5H 1,109 1,110 5C - 5H 1,110 1,109
2N - 2O 1,236 1,230 6C - 6H 1,111 1,113 6C - 6H 1,110 1,114
4N - 3O 1,238 1,240 1NC - 1C - 2C 118,3 119,8 1NC - 1C - 2C 117,9 119,9
4N - 4O 1,238 1,237 1NC - 1C - 6C 120,9 120,2 1NC - 1C - 6C 120,4 120,0
6N - 5O 1,236 1,235 1C - 2C -3C 119,5 120,0 1C - 2C -3C 118,7 119,7
6N - 6O 1,240 1,240 2C - 3C - 4C 120,3 120,3 2C - 3C - 4C 120,4 120,3
3C - 3H 1,108 1,108 3C - 4C - 5C 119,9 119,6 3C - 4C - 5C 120,0 119,8
5C - 5H 1,109 1,112 4C - 5C - 6C 120,3 120,5 4C - 5C - 6C 120,5 120,4
2NC – 1C - 2C 117,9 118,9 5C - 6C - 1C 119,2 119,6 5C - 6C - 1C 118,6 119,8
2NC – 1C - 6C 127,2 125,8 6C - 1C - 2C 120,7 120,0 6C - 1C - 2C 121,7 120,1
1C – 2C -3C 123,8 122,4
2C – 3C - 4C 118,3 119,3
3C – 4C - 5C 121,3 121,2 ÁTOMOS CENTRAIS
4C – 5C - 6C 119,6 119,6 DPPH DPPH-H
5C – 6C - 1C 122,1 122,2 1NC – 2NC 1,319 1,359
6C – 1C - 2C 114,8 115,0 2NC – HC - 1,066
1C – 2C - 2N 119,3 121,9 2NC – 1C(A) 1,355 1,347
2N – 2C - 3C 116,6 115,7 1NC – 2NC – HC - 121,8
3C – 4C - 4N 119,1 119,3 HC – 2NC – 1C(A) - 111,9
4N – 4C - 5C 119,5 119,5 1C - 2NC - 1NC (A) 117,6 124,2
5C – 6C - 6N 115,4 115,7 1C - 2NC - 1NC (B) 118,2 117,6
6N – 6C - 1C 122,2 121,7 1C - 2NC - 1NC (C) 119,9 118,1
1O – 2N - 2O 125,2 122,9
3O – 4N - 4O 125,6 125,6
5O – 6N - 6O 124,9 125,6