Opis - Przykłady hydratacji jonu magnezu przez 6 cząsteczek wody
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 dozwolone pod warunkiem cytowania powyższych wyników
2 1
Mg 0.02753100 0.02943200 0.01977100
O 0.03547200 0.03828000 2.11884800
H 0.81036300 -0.04140600 2.69414600
H -0.73576600 0.12310800 2.69830200
O -0.17548700 -2.06053000 0.02903100
H -0.24357600 -2.63709500 -0.74608200
H -0.23673800 -2.63193200 0.80851200
H -2.71510800 -0.47525000 0.03412900
O -2.06019900 0.23802700 0.02602000
H -2.55370000 1.07129500 0.02539700
O 0.22815000 2.11985900 0.00858300
H 0.29647400 2.69865200 0.78198700
H 0.29018300 2.68868600 -0.77270000
O 2.11492400 -0.17940400 0.01264900
H 2.76983900 0.53391600 0.00982400
H 2.60848100 -1.01263900 0.01086000
O 0.01916100 0.02221200 -2.07951900
H 0.78996200 -0.05916900 -2.66005300
H -0.75686200 0.09886100 -2.65371600
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
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
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
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