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H-ZSM-5 (34T) Ášnµ„´ -13.37 „·Ã¨Â‡¨°¦¸ ˜n°Ã¤¨ ‹µ„„µ¦‡Î µœª–®µ¡¨´ŠŠµœ„µ¦—¼ —Ž´ °Š configuration ˜nµŠÇ
°ŠÁ°š·¨¸œÂ¨oªœÎ µÃ‡¦Š¦oµŠš¸É¤¸¡¨´ŠŠµœ˜Éε»—Åž‡Îµœª–—o ª¥ ONIOM (B3LYP/6-31G**:UFF) ŗo‡nµ¡¨´ŠŠµœ„µ¦
—¼—Ž´Ášnµ„´ -13.17 „·Ã¨Â‡¨°¦¸˜n°Ã¤¨ (˜µ¦µŠš¸É 2)
˜µ¦µŠš¸É 1 —ŠŸ¨ °Š œµ—ǦŠ¦oµŠŽ¸ ðŨ˜r˜n°¡¨´ŠŠµœ„µ¦—¼—Ž´ (5T ¨³ 34T)
Method ethylene (kcal/mol)
Full B3LYP/6-31G(d,p) 5T -6.67
ONIOM(B3LYP/6-31G(d,p):UFF) 34T -13.17
˜µ¦µŠš¸É 2 —ŠŸ¨ °Š¦³Á¸¥ª·›¸š¸É čo˜n°‡nµ¡¨´ŠŠµœ„µ¦—¼—Ž´ (34T)
Method ethylene (kcal/mol)
ONIOM(HF/3-21G:UFF) -13.37
ONIOM(B3LYP/6-31G(d,p):UFF) -13.17
˜µ¦µŠš¸É 3 —Š‡nµ‡ªµ¤¥µª¡´œ›³ ¨³¤» ¤ °ŠÃ‡¦Š¦oµŠ„µ¦—¼ —Ž´Á°š·¨¸œ œŽ¸Ã°Å¨˜rœ·— H-ZSM-5 œµ— 5T
¨³ 34T š¸É¦³—´„µ¦‡Îµœª–˜n µŠ„´œ
Parameters
HF/3-21G
(5T)
HF/3-21G:UFF
(34T)
B3LYP/6-31G (d,p)
(5T)
B3LYP/6-31G(d,p)
:UFF (34T)
(Å) isolated complex isolated complex isolated complex isolated complex
O1-H 0.968 0.976 0.97 0.974 0.968 0.985 0.97 0.977
Al-O1 1.779 1.772 1.744 1.741 1.851 1.84 1.807 1.8
Si1-O1 1.698 1.694 1.68 1.679 1.694 1.689 1.674 1.675
Al-O2 1.671 1.672 1.649 1.646 1.699 1.699 1.675 1.67
Si2-O2 1.623 1.622 1.607 1.603 1.621 1.616 1.675 1.595
^Si1-O1-Al 128.7 128.6 129.6 128.8 130.7 129.6 131.8 129.9
^Si2-O2-Al 139 139.1 141.2 142.6 132.1 133.2 134 137.2
Al-H 2.268 2.307 2.216 2.247 2.343 2.394 2.275 2.324
C1-H 2.336 2.824 2.22 2.822
C2-H 2.279 2.565 2.237 2.541
C1-C2 1.315 1.321 1.315 1.319 1.33 1.337 1.334 1.334