Opis - Przykłady kompleksów alizaryny z metalami wraz z pierwszą sferą solwatacyjną

Metoda optymalizacji - B3LYP/6-31G(d,p) PCM H2O

Cytowanie - M. Doskocz, K. Kubas, A. Frackowiak, R. Gancarz, NMR and ab initio   studies of the effect of Mg2+, Ca2+, Zn2+, Cu2+ complexation by alizarin, Polyhedron doi:10.1016/j.poly.2009.01.046

Uwagi - kopiowanie za zgodą autora

 

Alizaryna_kompleks

2 1
Zn                 2.37334500   -0.70942800    0.00523100
O                  4.28611500    0.05913700   -0.10730300
H                  4.98955400   -0.58189300    0.07807400
H                  4.60629700    0.90851800    0.23207500
H                  3.10708600   -0.55867100    2.64297800
O                  2.38615800   -0.85474100    2.06872600
H                  1.58991200   -0.88933200    2.61771400
O                  2.36506100   -0.75095200   -2.06239200
H                  1.72061600   -1.25700500   -2.57844400
H                  3.19231900   -0.75920000   -2.56566400
O                  3.22507300   -2.59738500    0.03299500
H                  3.09573200   -3.20147700   -0.71358600
H                  3.08844500   -3.12152400    0.83682000
C                 -1.85980900   -2.66192300   -0.01074500
C                 -1.95028500   -1.26224700   -0.00692200
C                 -0.71317800   -0.45841500   -0.00411800
C                 -3.21971500   -0.64671900   -0.00371400
C                 -3.34673000    0.83313900    0.00064900
C                 -2.09587400    1.63197100    0.00465400
C                 -0.81378300    1.00626600    0.00076900
C                 -3.01608200   -3.43841500   -0.01270300
C                 -4.37302900   -1.43432600   -0.00537800
C                 -2.20479800    3.01793700    0.00944000
C                  0.31803100    1.83425600    0.00086800
C                  0.18589700    3.24290300    0.00219700
C                 -1.07066500    3.83071800    0.00761800
H                 -3.19355300    3.46077500    0.01454200
H                 -1.16137400    4.91233000    0.01161600
C                 -4.27324600   -2.82535800   -0.00998400
H                 -0.88220600   -3.12897100   -0.01209300
H                 -2.93826900   -4.52072400   -0.01599700
H                 -5.33922900   -0.94273600   -0.00280300
H                 -5.17355900   -3.43152700   -0.01128600
O                  0.38445500   -1.06171900    0.00004500
O                  1.59519100    1.34944100    0.00070100
H                  2.20547000    2.11176100   -0.02651700
O                 -4.45113400    1.37606400    0.00732000
O                  1.36517800    3.90478300   -0.00169900
H                  1.24321800    4.86677500   -0.00729900

 

Alizaryna_kompleks

2 1
Zn                -3.19784200   -0.36200400    0.02057300
O                 -5.06936100    0.43922800    0.12354500
H                 -5.85015600   -0.10902100   -0.04564300
H                 -5.32308100    1.35207500   -0.07456600
H                 -3.88520000   -0.10921800   -2.54858500
O                 -3.22201300   -0.58034500   -2.02184900
H                 -2.39406600   -0.52574800   -2.52257500
O                 -3.03610700   -0.23180900    2.05167100
H                 -2.37378800   -0.69429000    2.58520900
H                 -3.83087500   -0.14749000    2.59819200
O                 -3.81926700   -2.30886700    0.09625500
H                 -3.71849100   -2.87812800    0.87262000
H                 -3.70708300   -2.87031600   -0.68548300
C                  3.84338800   -2.26734000   -0.00278600
C                  3.21827000   -1.01400900   -0.00834800
C                  1.74808800   -0.93393800   -0.03572700
C                  3.99761700    0.16487300    0.01314100
C                  3.36641400    1.51717700    0.01127900
C                  1.88195500    1.58378600   -0.01969700
C                  1.11862400    0.39281600   -0.03792200
C                  5.23367000   -2.35309700    0.02533600
C                  5.39117600    0.06429900    0.04025200
C                  1.23707900    2.81870900   -0.02906200
C                 -0.27717900    0.47824100   -0.05950900
C                 -0.91101200    1.72989800   -0.06927900
C                 -0.15937200    2.89713000   -0.05463000
H                  1.83189900    3.72427800   -0.01448800
H                 -0.65783500    3.86136700   -0.06304400
C                  6.00669200   -1.18762000    0.04663500
H                  3.23098400   -3.16197200   -0.01849800
H                  5.71512700   -3.32561400    0.03114700
H                  5.97963500    0.97454700    0.05769100
H                  7.08967300   -1.25569500    0.06885400
O                  1.03859300   -1.96382700   -0.05672400
O                 -1.06772500   -0.62823400   -0.07524000
H                 -0.43034300   -1.42391500   -0.07393900
O                  4.04985700    2.54016800    0.03174800
O                 -2.27782300    1.67687600   -0.10276300
H                 -2.68282600    2.55815800   -0.07532800

Alizaryna_kompleks

 

2 1
Ca                -3.56646900   -0.36057200    0.01596600
O                 -5.75529600    0.55205500    0.14131800
H                 -6.55866400    0.02625700    0.01636700
H                 -6.03648000    1.47245900    0.04091100
H                 -4.27301400   -0.07473400   -2.91970300
O                 -3.60265900   -0.50591800   -2.37010200
H                 -2.81623200   -0.55925500   -2.93192600
O                 -3.51547100   -0.35734100    2.40199700
H                 -2.88902000   -0.81656600    2.97939500
H                 -4.30865000   -0.22632100    2.94130800
O                 -4.32526700   -2.61194100    0.02251900
H                 -4.31666200   -3.20653700    0.78610700
H                 -4.30910500   -3.19027500   -0.75345300
C                  3.76046400   -2.31389100   -0.00084800
C                  3.16092600   -1.04811000   -0.01296700
C                  1.69242900   -0.93894800   -0.05181200
C                  3.96434400    0.11356200    0.01604700
C                  3.35945300    1.47527700    0.00786100
C                  1.87821200    1.57118200   -0.01908100
C                  1.08713900    0.39751200   -0.04348300
C                  5.14849600   -2.42808100    0.04080800
C                  5.35548000   -0.01458100    0.05564300
C                  1.26299000    2.82004100   -0.01573900
C                 -0.31016000    0.51091900   -0.05808300
C                 -0.91294600    1.78146400   -0.04977700
C                 -0.13108900    2.92878500   -0.03151300
H                  1.87854500    3.71144800    0.00202100
H                 -0.60701600    3.90463600   -0.02764400
C                  5.94540000   -1.27858900    0.06865400
H                  3.12987900   -3.19561400   -0.02151900
H                  5.60973800   -3.41031900    0.05223000
H                  5.96154000    0.88408000    0.07783200
H                  7.02651000   -1.36884000    0.10147300
O                  0.97372200   -1.94896100   -0.08486200
O                 -1.12308600   -0.57731600   -0.07271900
H                 -0.50216600   -1.37839800   -0.07516700
O                  4.05777100    2.47678400    0.02882900
O                 -2.28386600    1.78397500   -0.06246200
H                 -2.63343000    2.68947000   -0.05795200