سال انتشار: ۱۳۸۷

محل انتشار: همایش بین المللی ژئولیت ایران

تعداد صفحات: ۵

نویسنده(ها):

Maryam Anafcheh – Department of Chemistry, Tarbiat Modares University
Reza Ghafouri – Department of Chemistry, Tarbiat Modares University
Mohammad Reza Saleh Parhizkar – Department of Chemistry, Tarbiat Modares University
Nasser L Hadipour – Department of Chemistry, Tarbiat Modares University

چکیده:

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**.