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Volumn 106, Issue 35, 2002, Pages 9086-9097

The process of Mn(II) incorporation into aluminophosphate zeotypes through high-field ENDOR spectroscopy and DFT calculations

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLIZATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; HYDRATION; MOLECULAR SIEVES; PROBABILITY DENSITY FUNCTION; QUENCHING;

EID: 0037026804     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020684s     Document Type: Article
Times cited : (24)

References (70)
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    • Wilson, S.T.; Flanigen, E.M. In Zeolite Synthesis; Occelli, M.L., Robson, H.E., Eds.; American Chemical Society Symposium Series; American Chemical Society: Washington, DC, 1989; pp 329-345.
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    • Wilson, S.T.1    Flanigen, E.M.2
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    • U.S. Patent 4310440, 1982. Examples 2 and 32
    • Wilson, S.T.; Lok, B.M.; Flanigen, E.M. U.S. Patent 4310440, 1982. Examples 2 and 32.
    • Wilson, S.T.1    Lok, B.M.2    Flanigen, E.M.3
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    • Berliner, L.J., Reuben, J., Eds.; Plenum Press: New York
    • Reed, G.H.; Markham, D. Biological Magnetic Resonance; Berliner, L.J., Reuben, J., Eds.; Plenum Press: New York, 1984;Vol. 6, p 73.
    • (1984) Biological Magnetic Resonance , vol.6 , pp. 73
    • Reed, G.H.1    Markham, D.2
  • 49
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    • Private communication
    • Weckhuysen, B.M. Private communication.
    • Weckhuysen, B.M.1
  • 54
    • 0011718219 scopus 로고    scopus 로고
    • note
    • The applications of DFT in geometry optimization are limited in the number of atoms that can be treated, and with the resources available to us, the calculations described in this work are limited to clusters of ≈40 atoms.
  • 56
    • 0011717892 scopus 로고    scopus 로고
    • note
    • 4 is the tetrahedral configuration around P in the former, which is closer to a zeotype T site configuration.
  • 57
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    • note
    • II, respectively.
  • 58
    • 0000109748 scopus 로고    scopus 로고
    • The mean absolute error of B3LYP for total atomization energies is 3.1 kcal/mol Since an isomerization energy is a much less taxing problem than total atomization, the expected error is considerably smaller. Nevertheless, we believe that it would be unreasonable to expect better than 1 kcal/mol
    • The mean absolute error of B3LYP for total atomization energies is 3.1 kcal/mol [Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A. J. Chem. Phys. 1997, 106, 1063]. Since an isomerization energy is a much less taxing problem than total atomization, the expected error is considerably smaller. Nevertheless, we believe that it would be unreasonable to expect better than 1 kcal/mol.
    • (1997) J. Chem. Phys. , vol.106 , pp. 1063
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, P.C.3    Pople, J.A.4
  • 59
    • 84961985847 scopus 로고    scopus 로고
    • We have also attempted to calculate hydration energies for the gasphase optimized complexes using G98 and the CPCM model Yet, this was not possible for the complexes containing four phosphoric acid ligands, most probably due to software limitations
    • We have also attempted to calculate hydration energies for the gasphase optimized complexes using G98 and the CPCM model (Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.). Yet, this was not possible for the complexes containing four phosphoric acid ligands, most probably due to software limitations.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1995
    • Barone, V.1    Cossi, M.2
  • 61
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    • note
    • - were in better agreement with the experimental value as compared to Gaussian98 (Appendix A) was not an argument in this case, as we did not perform a systematic hyperfine study on different high-spin Mn(II) compounds, to verify that such an agreement is not an accidental one.
  • 63
    • 0011773107 scopus 로고    scopus 로고
    • note
    • 31p hyperfine values, respectively, was taken. The corresponding error bars are the differences between the maximum and minimum hyperfine values within each complex.
  • 68
    • 0003580334 scopus 로고
    • John Willey and Sons: New York
    • Dyer, A. Zeolite Molecular Sieves; John Willey and Sons: New York, 1989; p 53.
    • (1989) Zeolite Molecular Sieves , pp. 53
    • Dyer, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.