The Effects of the Structural Characteristics on Properties of Their Bridging OH Groups for $AlPO_4-5$ Molecular Sieve : MNDO Calculations

$AlPO_4-5$ 분자체에서 가교 OH 그룹의 성질에 대한 구조 특성 효과 : MNDO 계산

  • Son, Man-Shick (Department of Chemistry, Kyeongsang National University) ;
  • Lee, Chong-Kwang (Department of Chemistry, Kyeongsang National University) ;
  • Paek, U-Hyon (Department of Chemistry, Kyeongsang National University)
  • 손만식 (경상대학교 자연과학대학 화학과) ;
  • 이종광 (경상대학교 자연과학대학 화학과) ;
  • 백우현 (경상대학교 자연과학대학 화학과)
  • Published : 1993.09.20


Semiempirical MNDO calculations are employed to study relation properties on bridging OH group with Al-O(P-O) bond length and Al-O-P bond angle of structural characteristics using birdging $(OH)_3AlOP(OH)_3$ and $(OH)_3AlOHP(OH)_3^+$ model culster. We know that the O-H bond dissociation energy of bridging OH group is increased with increasing Al-O(P-O) bond length and decreasing Al-O-P bond angle. The bridging OH group is formed into enlarged Al-O(P-O) bond length and shortened Al-O-P bond angle in bridging oxygen atom by a hydrogen migration. The negative net charge of bridging oxygen atom is increased with longer Al-O-P bond angle, while the positive net charge is decreased with longer Al-O-P bond angle.



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