شماره ركورد كنفرانس :
3306
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
پديدآورندگان :
.Anafcheh Maryam Department of Chemistry, Tarbiat Modares University , Ghafouri Reza Department of Chemistry, Tarbiat Modares University , Saleh Parhizkar Mohammad Reza Department of Chemistry, Tarbiat Modares University , Hadipour Nasser L Department of Chemistry, Tarbiat Modares University
كليدواژه :
Keyword1 , Keyword2 , Keyword3
عنوان كنفرانس :
كنفرانس بين المللي زئوليت ايران
چكيده لاتين :
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
