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

Abstract

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.

Keywords

References

  1. Inorganic Chemistry, Principles of Structure and Reactivity J. E. Huheey
  2. An Introduction to Zeolite Molecular Sieves A. Dyer
  3. Innovation in Zeolite Materials Science N. J. Tapp;N. B. Milestone;D. M. Bibby;P. J. Grobet(et al.)(Ed.)
  4. J. Mol. Catal. v.21 S. Beran
  5. J. Mol. Catal. v.10 S. Beran
  6. J. Kor. Chem. Soc. M. S. Son;U. H. Paek;J. K. Lee
  7. J. Am. Chem. Soc. v.99 M. J. S. Dewar;W. Thiel
  8. ACS Symp. Series 218 Intrazeolite Chemistry J. M. Bennett;J. P. Cohen;E. M. Flanigen;J. J. Pluth;J. V. Smith;G. D. Stucky(ed.);F. G. Dwyer(ed.)
  9. Physical Chemistry P. W. Atkins
  10. Struct. Bonding Cryst. v.1 M. D. Newton
  11. J. Phys. Chem. v.90 I. N. Senchenya;V. B. Kazansky;S. Beran
  12. Acta Cryst. v.B41 I. D. Brown;D. Altermatt
  13. J. Phys. Chem. v.83 S. Beran;J. Dubsky
  14. Carboniogenic Acidity of Zeolites P. A. Jacobs
  15. MOPAC Program Number 455, QCPE J. J. P. Stewart
  16. Acta Cryst. v.A32 R. D. Shannon