Properties of $T_1-OH-T_2$(T1 = Al, B and T2 = P, Si) Bridges on Metal-Substituted $AlPO_4-5$ Molecular Sieves : MNDO Calculations

금속-치환 $AlPO_4-5$ 분자체에서 가교 $T_1-OH-T_2(T_1$=Al,B 그리고 $T_2$= P, Si)에 대한 성질 : MNDO

  • 손만식 (경상대학교 자연과학대학 화학과) ;
  • 백우현 (경상대학교 자연과학대학 화학과)
  • Published : 19940100

Abstract

Semiempirical MNDO calculations are employed to study ionicity of OH groups and stability in $T_1-OH-T_2bridges(T_1$ = Al, B and $T_2$ = P, Si) such as found in aluminophosphate family($AlPO_4-5$, BAPO-5, and SAPO-5) molecular sieves. Dimeric model clusters of Al-OH-P, B-OH-P and Al-OH-Si bridges were considered. It is shown that the elongation of the T-O bond, upon replacement of Al by B, occurs preferentially by a local deformation of the Al-O-P bridge. But the elongation of the T-O bond occurs preferentially by a rotation of Al-O-Si bridge upon substitution P for Si. Also, the ionicity of OH groups and stability increase in order to B-OH-P < Al-OH-P < Al-OH-Si bridge.

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References

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