A Study of Isomorphously Substituted Effects on 17O and 2H Electeric Field Gradient Tensors in the MCM-22 Zeolite with Density Functional Theory

The density functional theory has been used to study the effect of the isomorphous substitution (T) with trivalent elements such as Al, Ga, B, and Fe, on electric field gradient tensors and NQR parameters. Data of several index properties for characterizing the relative acidity of T-MCM-22, including quadrupole coupling constant CQ and asymmetry parameter ,ηQ , show that the acidity of T-MCM-22 increased in the sequence of B-MCM-22< Fe-MCM-22< Ga-MCM-22< Al-MCM-22. All the quantum chemical calculations were carried out at the B3LYP level with 6-311++G**.

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