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Table 1
Geometrical parameter: Bond lenghts of reactants, intermediate products, transisition states, and final products in steps 1 to 5 for serine formation using B3LYP/6-311G+(2df, 2p).
| C2C3a | C3O4a | C3O5a | C2N7a | C2C10a | C10O13 a | ||
|
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| Step 1 | R | 1.3100 | 1.1251 | ||||
| P1 | 1.2864 | 1.1714 | |||||
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| Step 2 | R | 1.2864 | 1.1714 | 1.4000 | |||
| P2 | 1.3961 | 1.2318 | 1.3250 | ||||
| TS | 1.3938 | 1.2233 | 1.3564 | ||||
| P3 | 1.4000 | 1.2328 | 1.3235 | ||||
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| Step 3 | R | 1.4000 | 1.2328 | 1.3235 | 1.5000 | ||
| P4 | 1.4292 | 1.2213 | 1.3713 | 1.3636 | |||
| TS | 1.4492 | 1.2186 | 1.3528 | 1.4074 | |||
| P5 | 1.4225 | 1.2207 | 1.3785 | 1.3585 | |||
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| Step 4 | R | 1.4225 | 1.2207 | 1.3785 | 1.3585 | 1.5000 | |
| P6 | 1.5376 | 1.2033 | 1.3466 | 1.4572 | 1.4914 | ||
| TS | 1.5335 | 1.2018 | 1.3526 | 1.4647 | 1.4964 | ||
| P7 | 1.5395 | 1.2025 | 1.3512 | 1.4537 | 1.4911 | ||
|
|
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| Step 5 | R | 1.5395 | 1.2025 | 1.3512 | 1.4537 | 1.4911 | 1.4000 |
| P8 | 1.5263 | 1.3494 | 1.2039 | 1.4543 | 1.5428 | 1.4160 | |
| TS | 1.5268 | 1.3585 | 1.2007 | 1.4506 | 1.5433 | 1.4186 | |
| P9 | 1.5273 | 1.2078 | 1.3501 | 1.4614 | 1.5300 | 1.4138 | |
Notes.
(a)
Bond length in Å refers to all steps in Fig. 1 for the numbering of atoms.
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