MIL-53-Cr Dalton Trans, 2012, 41, 3915-3919

Atom epsilon, kJ sigma, A epsilon, kcal/mol

O1 lennard-jon 0.2495 3.03 0.059689
O2 lennard-jon 0.2495 3.03 0.059689
O3 lennard-jon 0.2495 3.03 0.059689
C1 lennard-jon 0.2478 3.47 0.059282
C2 lennard-jon 0.2478 3.47 0.059282
C3 lennard-jon 0.2478 3.47 0.059282
C4 lennard-jon 0.2478 3.47 0.059282
H1 lennard-jon 0 0 0
H2 lennard-jon 0.1602 2.85 0.038325
Cr1 lennard-jon 0.0627 2.69 0.015
He lennard-jones 2.64 0
V 2.8 0

Bond Stretching

i-j kij (kJ/mol r0 (A) kij, kcal/mol.A^2

C1-C1 4015.045 1.34 960.5371
C1-C2 4015.045 1.34 960.5371
C2-C3 2943.723 1.47 704.24
C3-O2 4516.925 1.25 1080.604
O2-Cr 2928.28 1.95 700.5455
O1-Cr 2928.28 1.95 700.5455
C1-H2 2850.141 1.09 681.8519
O1-H1

Bond Bendig

Ijk kijk, kJ/mo theta_0 kijk, kcal.

C1-C2-C1 753.3034 120 180.2161
C1-C1-C2 753.3034 120 180.2161
C1-C1-H2 309.7182 120 74.09526
C2-C1-H2 309.7182 120 74.09526
C1-C2-C3 290.3186 120 69.45421
C2-C3-O2 569.2484 120 136.1838
O2-C3-O2 114.1649 123 27.31218
C3-O2-Cr 115.9 136 27.72727
 Proper Torsional

i-j-k-l kijkl [kJ/mol] N 0 ()

Kijkl, kcal/mol H1 is replaced by H2 here
C2-C1-C1-C2 2 2 180 0.478469
C3-C2-C1-C1 2 2 180 0.478469
C2-C1-C1-H1 2 2 180 0.478469
H1-C1-C1-H1 2 2 180 0.478469
C3-C2-C1-H1 2 2 180 0.478469
H1-C1-C2-C1 2 2 180 0.478469
C1-C1-C2-C1 2 2 180 0.478469
C1-C2-C3-O2 5 2 180 1.196172
C2-C3-O2-Cr1 20 2 180 4.784689
MIL-47-V
Atom epsilon, K sigma, A epsilon, kcal/mol
O1 lennard-jon 48.19 3.03 0.095762
O2 lennard-jon 48.19 3.03 0.095762
O3 lennard-jon 48.19 3.03 0.095762
C1 lennard-jon 47.89 3.47 0.095166
C2 lennard-jon 47.89 3.47 0.095166
C3 lennard-jon 47.89 3.47 0.095166
C4 lennard-jon 47.86 3.47 0.095106
H1 lennard-jon 7.65 2.85 0.015202
V 8.05151 2.8 0.016
He lennard-jon 10.9 2.64 0.02166
C_benz 35.24 3.55 0.070028
H_benz 15.03 2.42 0.029867
CH3-xyl 85.51 3.8 0.169923
Bond Stretching
kij [kJ/
i-j r0 ()
(mol2)] kCal///
C1-C1 4015.045 1.34 960.5371
C1-C2 4015.045 1.34 960.5371
C2-C3 2943.723 1.47 704.24
C3-O2 4516.925 1.25 1080.604
O2-V 2009.7041 1.95 480.7905
O1-V 2009.7041 1.89 480.7905
C1-H1 2850.1408 1.09 681.8519

Bond Bendig

kijk [kJ/
i-j-k 0 ()
(molrad2)]

C1-C2-C1 753.3034 120 180.2161

C1-C1-C2 753.3034 120 180.2161
C1-C1-H1 309.7182 120 74.09526
C2-C1-H1 309.7182 120 74.09526
C1-C2-C3 290.3186 120 69.45421
C2-C3-O2 569.2484 120 136.1838
O2-C3-O2 114.1649 123 27.31218
C3-O2-V 115.8186 137.6 27.7078
 Proper Torsional

i-j-k-l kijkl [kJ/mol] N 0 ()

1 is replaced by H2 here Kijkl, kcal/mol
C2-C1-C1-C2 2 2 180 0.478469
C3-C2-C1-C1 2 2 180 0.478469
C2-C1-C1-H1 2 2 180 0.478469
H1-C1-C1-H1 2 2 180 0.478469
C3-C2-C1-H1 2 2 180 0.478469
H1-C1-C2-C1 2 2 180 0.478469
C1-C1-C2-C1 2 2 180 0.478469
C1-C2-C3-O2 5 2 180 1.196172
C2-C3-O2-V 18 2 180 4.30622
 DREIDING FF: J Phys Chem 1990, 94, 8897
psilon, kcal/mol LJ potentialsigma,A epsilon, kJ/mepsilon, kcal/mol
C1 3.8068 0.2478 0.05922562
C2 3.8068 0.2478 0.05922562
C3 3.8068 0.2478 0.05922562
O1 3.12 0.2495 0.05963193
O2 3.12 0.2495 0.05963193
H1 0 0 0
H2 2.4483 0.1602 0.03828872
Cr 2.6901 0.0627 0.01498566

Bond Types
C1-C1 4015.045 1.34 960.537081
C1-C2 4015.045 1.34 960.537081
C2-C3 2943.723 1.47 704.239952
C3-O2 4516.925 1.25 1080.60407

O2-Cr 2928.28 1.95 700.545455 O2-Al

O1-Cr 2928.28 1.95 700.545455 O1-Al
C1-H2 2850.1408 1.09 681.851866
O1-H1

Angle Types
C1-C2-C1 753.3034 120 180.216124
C1-C1-C2 753.3034 120 180.216124
C1-C1-H2 309.7182 120 74.0952632

C2-C1-H2 309.7182 120

74.0952632
C1-C2-C3 290.3186 120 69.4542105
C2-C3-O2 569.2484 120 136.183828
O2-C3-O2 1214.16494 123 290.470081
C3-O2-Cr 115.9 136 27.7272727

Torsion Anglkijk, kJ/molN degree

C2-C1-C1-C2 12.5557 2 180 3.003756
C3-C2-C1-C1 12.5557 2 180 3.003756
C2-C1-C1-H 12.5557 2 180 3.003756
H2-C1-C1-H 12.5557 2 180 3.003756
C3-C2-C1-H 12.5557 2 180 3.003756
 H2-C1-C2-C 12.5557 2 180 3.003756
C1-C1-C2-C1 12.5557 2 180 3.003756
C1-C2-C3-O 10.46228 2 180 2.5029378
C2-C3-O2-Cr 16.40763 2 180 3.9252703

ijkl, kcal/mol
2928.28 1.95 700.545455
2928.28 1.95 700.545455
Angew. Chem. Int. Ed 2008, 47, 8487
LJ potential sigma,A epsilon, kJ/moepsilon, kcal/mol
C1 3.8068 0.2478 0.05922562
C2 3.8068 0.2478 0.05922562
C3 3.8068 0.2478 0.05922562
O1 3.12 0.2495 0.0596319312
O2 3.12 0.2495 0.0596319312
H1 0 0 0
H2 2.4483 0.1602 0.03828872
Cr 2.6901 0.0627 0.01498566

Bond Types
C1-C1 4015.045 1.34 960.537081
C1-C2 4015.045 1.34 960.537081
C2-C3 2943.723 1.47 704.239952
C3-O2 4516.925 1.25 1080.60407
O2-Cr 2928.28 1.95 700.545455
O1-Cr 2928.28 1.95 700.545455
C1-H2 2850.1408 1.09 681.851866
O1-H1

Angle Types
C1-C2-C1 753.3034 120 180.216124
C1-C1-C2 753.3034 120 180.216124
C1-C1-H2 309.7182 120 74.0952632
C2-C1-H2 309.7182 120 74.0952632
C1-C2-C3 290.3186 120 69.4542105
C2-C3-O2 569.2484 120 136.183828
O2-C3-O2 1214.16494 123 290.470081
C3-O2-Cr 115.9 136 27.7272727

Torsion Angle kijk, kJ/mol N degree

C2-C1-C1-C2 12.5557 2 180 3.003756
C3-C2-C1-C1 12.5557 2 180 3.003756
C2-C1-C1-H2 12.5557 2 180 3.003756
H2-C1-C1-H2 12.5557 2 180 3.003756
C3-C2-C1-H2 12.5557 2 180 3.003756
H2-C1-C2-C1 12.5557 2 180 3.003756
C1-C1-C2-C1 12.5557 2 180 3.003756
C1-C2-C3-O2 10.46228 2 180 2.5029378
C2-C3-O2-Cr1 16.40763 2 180 3.9252703
MIL-53-Cr Dalton Trans, 2012, 41, 3915-3919
Atom
O1 lennard-jon
O2 lennard-jon
O3 lennard-jon
C1 lennard-jon
C2 lennard-jon
C3 lennard-jon
C4 lennard-jon
H1 lennard-jon
H2 lennard-jon
Cr1 lennard-jon
He lennard-jones
V

Bond Stretching
i-j kij (kJ/mol.
C1-C1 4015.045
C1-C2 4015.045
C2-C3 2943.723
C3-O2 4516.925
O2-Cr 2928.28
O1-Cr 2928.28
C1-H2 2850.1408
O1-H1

Bond Bendig
Ijk kijk, kJ/mol
C1-C2-C1 753.3034
C1-C1-C2 753.3034
C1-C1-H2 309.7182
C2-C1-H2 309.7182
C1-C2-C3 290.3186
C2-C3-O2 569.2484
O2-C3-O2 114.1649
C3-O2-Cr 115.9

Proper Torsional
i-j-k-l kijkl [kJ/mol]

C2-C1-C1-C2 2
C3-C2-C1-C1 2
C2-C1-C1-H 2
H1-C1-C1-H 2
C3-C2-C1-H 2
H1-C1-C2-C 2
C1-C1-C2-C1 2
C1-C2-C3-O 5
C2-C3-O2-Cr 20
alton Trans, 2012, 41, 3915-3919
epsilon, kJ/ sigma, A epsilon, kcal/mol
0.2495 3.03 0.059689
0.2495 3.03 0.059689
0.2495 3.03 0.059689
0.2478 3.47 0.0592823
0.2478 3.47 0.0592823
0.2478 3.47 0.0592823
0.2478 3.47 0.0592823
0 0 0
0.1602 2.85 0.0383254
0.0627 2.69 0.015
nnard-jones 2.64 0
2.8 0

r0 (A) kij, kcal/mol.A^2

1.34 960.53708
1.34 960.53708
1.47 704.23995
1.25 1080.6041
1.95 700.54545
1.95 700.54545
1.09 681.85187

theta_0 kijk, kcal.

120 180.21612
120 180.21612
120 74.095263
120 74.095263
120 69.454211
120 136.18383
123 27.312177
136 27.727273

Proper Torsional
N 0 ()
Kijkl, kcal/mol H1 is replaced by H2 here
2 180 0.4784689
2 180 0.4784689
2 180 0.4784689
2 180 0.4784689
2 180 0.4784689
2 180 0.4784689
2 180 0.4784689
2 180 1.1961722
2 180 4.784689
C1 -0.0739 3.8068 0.0592 12.01
C2 -0.0739 3.8068 0.0592 12.01
C3 0.6126 3.8068 0.0592 12.01
O1 -0.637 3.12 0.0596 15.99
O2 -0.506 3.12 0.0596 15.99
H1 0.291 0 0 1.005
H2 0.1393 2.4483 0.0382 1.005
Cr 1.031 2.6901 0.0153 51.99
C4 -0.115 3.5501 0.5501 12.01
C5 -0.115 3.5501 0.5501 12.01
Cm 0.115 3.8 0.699 15.16
H3 0.115 2.42 0.0287 1.005

C4 -0.115 3.5501 0.5501 12.01

C5 -0.115 3.5501 0.5501 12.01
Cm 0.115 3.8 0.699 15.16
H3 0.115 2.42 0.0287 1.005

C4 -0.115 3.5501 3.1501 12.01

C5 -0.115 3.5501 3.1501 12.01
Cm 0.115 3.8 5.1992 15.16
H3 0.115 2.4 0.0287 1.005

C4 -0.115 3.5501 0.0101 12.01

C5 -0.115 3.5501 0.0101 12.01
Cm 0.115 3.8 0.0692 15.16
H3 0.115 2.4 0.0287 1.005
L1 C C H oX
L1 C C C
L1 C O O
L1 Cr Cr H
L1 Cr C
L1 O
L2 C1
L2 NONE
L3 Cx Cx H 3.94E-01 3.33E+01 xlo
L3 Cx Cx Cx 9.73E-01 4.92E+01 ylo
L4 C5 -6.53E-01 4.05E+01 zlo
L4 C4

L3 Cx Cx H 2.77E-01 3.34E+01 xlo

L3 Cx Cx Cx 3.85E-01 4.98E+01 ylo
L4 C5 1.24E-01 3.98E+01 zlo
L4 C4

L3 Cx Cx H 7.48E-01 3.29E+01 xlo

L3 Cx Cx Cx 1.81E+00 4.84E+01 ylo
L4 C5 ### 4.18E+01 zlo
L4 C4

L3 Cx Cx H 2.42E-01 3.34E+01 xlo

L3 Cx Cx Cx -1.61E-01 5.04E+01 ylo
L4 C5 8.77E-01 3.90E+01 zlo
L4 C4

2.88E-01 3.34E+01 xlo

-3.36E-01 5.05E+01 ylo
-3.17E-01 4.02E+01 zlo
 mX

xhi 6.70
yhi 16.08 1479.44
zhi 13.73

xhi 6.70
yhi 16.47 1458.309
zhi 13.21

xhi 6.70
yhi 15.53 1515.16 Larger values of vDW parameters
zhi 14.56

xhi 6.70
yhi 16.84 1433.896
zhi 12.71

xhi 6.70
yhi 16.96 1534.246
zhi 13.51
pX