Quantum Chemical Molecular Models of Oxldes. 1. Reproduction of Stretching Vibrational Frequencies of Surface OH Groups Full article
Journal |
Journal of Physical Chemistry (up to 1996)
ISSN: 0022-3654 |
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Output data | Year: 1991, Volume: 95, Number: 24, Pages: 10037-10041 Pages count : 5 DOI: 10.1021/j100177a078 | ||||
Tags | FORCE-CONSTANTS; CARBON-MONOXIDE; HYDROXYL-GROUPS; ZSM-5 ZEOLITES; ALUMINA GELS; SILICA; CATALYSTS; ABINITIO; SITES; ADSORPTION | ||||
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Abstract:
Quantum chemical molecular models reproduce the O-H stretching vibrational frequencies of -> Si-OH, -> P-OH, > B-OH, and -> Al-OH surface groups of oxides within 11 cm-1 of the experimental data. The calculations are carried out by the ab initio SCF-MO method with the 3-21G basis set, using the scaling procedure for O-H bond force constants correction. Application of this approach allows prediction of a structure of the strongly acid OH groups in amorphous aluminosilicates and hydrothermally treated zeolites, which manifest themselves in the band in the range 3720-3740 cm-1. This structure is also confirmed by the calculations of the O-H vibrational frequency shifts under the influence of acetonitrile adsorption.
Cite:
Pelmenschikov A.G.
, Morosi G.
, Gamba A.
Quantum Chemical Molecular Models of Oxldes. 1. Reproduction of Stretching Vibrational Frequencies of Surface OH Groups
Journal of Physical Chemistry (up to 1996). 1991. V.95. N24. P.10037-10041. DOI: 10.1021/j100177a078 WOS Scopus РИНЦ
Quantum Chemical Molecular Models of Oxldes. 1. Reproduction of Stretching Vibrational Frequencies of Surface OH Groups
Journal of Physical Chemistry (up to 1996). 1991. V.95. N24. P.10037-10041. DOI: 10.1021/j100177a078 WOS Scopus РИНЦ
Dates:
Submitted: | May 16, 1991 |
Published print: | Nov 1, 1991 |
Published online: | May 1, 2002 |
Identifiers:
Web of science | WOS:A1991GR84600078 |
Scopus | 2-s2.0-0001529138 |
Elibrary | 30717701 |
Chemical Abstracts | 1991:664040 |
Chemical Abstracts (print) | 115:264040 |
OpenAlex | W2092420564 |