실리카에 담지된 바나듐 촉매의 산성도에 대한 CNDO/2 분자궤도론적 계산

김명철

Journal of the Korean Industrial and Engineering Chemistry, Vol.5, No.2, 357-360, April, 1994

Export Citation

실리카에 담지된 바나듐 촉매의 산성도에 대한 CNDO/2 분자궤도론적 계산

CNDO/2 MO Calculations for Catalytic Acidity of V-silicalite

김명철

초록

V-silicalite의 활성점을 표현하는 몇 가지 분자 cluster모델에 대하여 CNDO/2 계산을 수행하고 Wiberg결합차수와 LUMO에너지 및 전체에너지를 얻었다. 제안된 각 모델 분자들의 B산성도는 O-H결합의 결합차수를 통해 조사하였다. 또한 계산으로부터 구한 LUMO에너지는 각 활성점 모델의 L산성도를 나타내었다. 각 cluster모델의 구조적 안정성은 전체에너지를 통해 설명하였다.

The CNDO/2 calculations have been applied on cluster models for the representative active sites in V-silicalite to get Wiberg bond orders, LUMO energies and total energies. The B acidities of suggested models were investigated in terms of O-H bond orders. And the calculated LUMO energies showed the L acidities of the active sites. The structural stabilities of cluster models were also explained in terms of total energies.

[References]

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[1] Janowicz AH, Bergmen RG, J. Am. Chem. Soc., 103, 2488 (1981)

[2] Ozin GA, McCaffrey JG, Inorg. Chem., 22, 1397 (1983)

[3] Korane MM, Goodwin JG, Marcelin G, J. Phys. Chem., 97, 673 (1993)

[4] Liu HF, Liu RS, Liew KY, Johnson RE, Lunsford JH, J. Am. Chem. Soc., 106, 4117 (1984)

[5] Spencer ND, J. Catal., 109, 187 (1988)

[6] Spencer ND, Pereira CJ, J. Catal., 116, 399 (1989)

[7] Peil KP, Goodwin JG, Marcelin G, J. Catal., 131, 143 (1991)

[8] Huang M, Shan S, Yuan C, Li Y, Wang Q, Zeolites, 10, 772 (1990)

[9] Sass CE, Chen X, Kevan L, J. Chem. Soc.-Faraday Trans., 86, 189 (1990)

[10] Whittington BI, Anderson JR, J. Phys. Chem., 95, 3306 (1991)

[11] Rigutto MS, Bekkum HV, Appl. Catal. A: Gen., 86, L1 (1991)

[12] Hedgedus LL, "Catalytic Design: Progress and Perspectives," Wiley, New York (1987)

[13] Jorgensen KA, Chem. Rev., 89, 431 (1989)

[14] Gellings PJ, Chem. Soc. Spec. Rep., 7, 105 (1988)

[15] Marth MS, Wokaun A, Pohl M, Krauss HL, J. Chem. Soc.-Faraday Trans., 87, 2635 (1991)

[16] Whittington BI, Anderson JR, J. Phys. Chem., 97, 1032 (1993)

[17] Pople JA, 'Approximate Molecular Orbital Theory," McGarw Hill, New York (1970)

[18] Adams DA, "Inorganic Solid," John-Wiley Sons, London (1974)

[19] Padraig JO, Dwyer J, J. Phys. Chem., 92, 3005 (1988)