A Study of Isomorphously Substituted Effects on 17O and 2H Electeric Field Gradient Tensors in the MCM-22 Zeolite with Density Functional Theory
عنوان مقاله: A Study of Isomorphously Substituted Effects on 17O and 2H Electeric Field Gradient Tensors in the MCM-22 Zeolite with Density Functional Theory
شناسه ملی مقاله: ZEOLITE01_098
منتشر شده در همایش بین المللی ژئولیت ایران در سال 1387
شناسه ملی مقاله: ZEOLITE01_098
منتشر شده در همایش بین المللی ژئولیت ایران در سال 1387
مشخصات نویسندگان مقاله:
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
خلاصه مقاله:
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
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**.
کلمات کلیدی: Keyword1, Keyword2, Keyword3
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/66148/