Quantum Chemical Calculation on the Electronic Properties of OrganicMolecules as Templates in the Synthesis of AlPO4-5 Molecular Sieves

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (4): 636.

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Quantum Chemical Calculation on the Electronic Properties of OrganicMolecules as Templates in the Synthesis of AlPO₄-5 Molecular Sieves

LI Bao-Zong¹, GUO Yong-Min¹, PANG Wen-Qin²

1. Department of Chemistry and Chemical Engineericg, Suzhou University, Suzhou 215006, China;
2. State Key Laboratory of Inorganic Synthesis &Preparation Chemistry, Jilin University, Changchun 130023, China

Received:2001-02-20 Online:2002-04-24 Published:2002-04-24

Abstract

Abstract: We report here the geometry structures and electronic properties of 23 typical organic moleculartemplates which can lead to the formation of AlPO₄-5 molecular sieve.The molecular graphics techniqueswere utilized to study the geometry and dimension properties, while the semi-empirical molecular orbitalPM3 calculations were adopted to study the electronic properties of the above organic molecules.Furthermore, the interaction of various organic molecules with a suitable cluster model of the AlPO₄-5 frameworkwas studied by PM3 calculations.The results showed that the descriptors from quantum-chemical calcula-tions could be successfully used as consulting criterion for the choice of organic templates in the synthesis of AlPO₄-5 molecular sieves.

Key words: AlPO₄-5 molecular sieve, Organic molecular templates, PM3, Electronic properties, Inter-molecular interaction

CLC Number:

O641

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LI Bao-Zong, GUO Yong-Min, PANG Wen-Qin. Quantum Chemical Calculation on the Electronic Properties of OrganicMolecules as Templates in the Synthesis of AlPO₄-5 Molecular Sieves[J]. Chem. J. Chinese Universities, 2002, 23(4): 636.

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Quantum Chemical Calculation on the Electronic Properties of OrganicMolecules as Templates in the Synthesis of AlPO₄-5 Molecular Sieves

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