2013级硕士生计算机在化学与材料科学中的应用试题及答案(2)

NH2 5.85 4.00 aromatic C-NH

1.85 general corrections CH 6.41 7.26 1-benzene -0.80 1 -N -0.05 1 -C=C CH 7.05 7.26 1-benzene -0.25 1 -N 0.04 1 -C=C CH 7.05 7.26 1-benzene -0.25 1 -N 0.04 1 -C=C CH 6.41 7.26 1-benzene -0.80 1 -N -0.05 1 -C=C

H 6.86 6.50 cyclopentadiene

0.36 1 -1:C*C*C*C*C*C*1 cis from 1-ethylene H 6.86 6.50 cyclopentadiene

0.36 1 -1:C*C*C*C*C*C*1 cis from 1-ethylene 13

CNMR

180160140120100PPM806040200

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

C 169.3 166.0 1-carboxyl

6.0 1 -1:C*C*C*C*C*C*1 -2.7 general corrections C 169.3 166.0 1-carboxyl

6.0 1 -1:C*C*C*C*C*C*1 -2.7 general corrections CH 131.5 128.5 1-benzene -2.3 1 -C=C 5.2 1 -C(=O)-O -0.1 1 -C(=O)-O

0.2 general corrections

C 144.5 128.5 1-benzene 6.4 1 -C=C -0.1 1 -C(=O)-O 5.2 1 -C(=O)-O

4.5 general corrections CH 126.6 128.5 1-benzene -2.3 1 -C=C 1.6 1 -C(=O)-O -0.1 1 -C(=O)-O

C 132.8 C 132.1 CH 130.1 CH2 42.3 C 138.2 CH 118.5 CH 118.5 C 138.2 -1.1 128.5 -0.1 2.1 1.6 0.7 128.5 -0.8 1.6 2.1 0.7 128.5 -0.1 -0.1 1.6 0.2 -2.3 39.0 18.6 -13.0 123.3 12.5 9.4 -7.0 123.3 -11.0 -7.4 13.6 123.3 13.6 -11.0 -7.4 123.3 -7.0 12.5 general corrections 1-benzene 1 -C=C 1 -C(=O)-O 1 -C(=O)-O

general corrections 1-benzene 1 -C=C 1 -C(=O)-O 1 -C(=O)-O

general corrections 1-benzene 1 -C=C 1 -C(=O)-O 1 -C(=O)-O

general corrections aliphatic

2 alpha -C=C

2 beta -1:C*C*C*C*C*C*1 general corrections 1-ethylene

1 -1:C*C*C*C*C*C*1 1 -C 1 -C=C 1-ethylene

1 -1:C*C*C*C*C*C*1 1 -C 1 -C=C 1-ethylene 1 -C=C

1 -1:C*C*C*C*C*C*1 1 -C 1-ethylene 1 -C=C

1 -1:C*C*C*C*C*C*1

9.4 1 -C C 147.6 128.5 1-benzene 18.2 1 -N -0.8 1 -C=C

1.7 general corrections CH 116.2 128.5 1-benzene -13.4 1 -N -0.1 1 -C=C

1.2 general corrections CH 127.2 128.5 1-benzene 0.8 1 -N -2.3 1 -C=C

0.2 general corrections C 129.4 128.5 1-benzene -10.0 1 -N 6.4 1 -C=C

4.5 general corrections CH 127.2 128.5 1-benzene 0.8 1 -N -2.3 1 -C=C

0.2 general corrections CH 116.2 128.5 1-benzene -13.4 1 -N -0.1 1 -C=C

1.2 general corrections

MOPAC

Iteration 1 Heat of Formation: 452.49176 Gradient Norm: 1600.869 Iteration 20 Heat of Formation: 1.92118 Gradient Norm: 1364.394 Heat of Formation: 1.92118 kcal/mole Gradient Norm: 1364.39435 PM3

Property Server: ChemPropStd

Principal Moment of Inertia - X: 881.809 Grams / Mole * Angstroms Squared Principal Moment of Inertia - Y: 6747.06 Grams / Mole * Angstroms Squared Principal Moment of Inertia - Z: 7599.6 Grams / Mole * Angstroms Squared

Dipole/Dipole Calculation started

Adding lone pairs to O [O(21)] Adding lone pairs to O [O(24)]

Pi System: 23 22 5 7 6 1 2 4 3 11 10 9 17 18 13 15 14 19 20

8 16 Warning: Some parameters are guessed (Quality = 1).

Iteration 398: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.9726 Bend: 12.3933 Stretch-Bend: -0.1276 Torsion: -22.5023 Non-1,4 VDW: 0.2247 1,4 VDW: 5.8348 Dipole/Dipole: 4.2207 Total: 1.0161 Calculation completed

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