Effects of Structural and Chemical Characteristics of Zeolites on the Properties of Their Bridging Hydroxyl Groups Full article
Journal |
Journal of Physical Chemistry (up to 1996)
ISSN: 0022-3654 |
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Output data | Year: 1987, Volume: 91, Number: 12, Pages: 3325-3327 Pages count : 3 DOI: 10.1021/j100296a043 | ||||
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Abstract:
The nonempirical SCF method with a STO-3G basis set is used to study the effects of the geometry (SiO and AlO bond lengths and SiOAl angles) and chemical (the Si: Al ratio) characteristics of zeolites on the vibrational frequencies of their OH groups modeled by the H3SiOHAlH3, H3SiOSi(OH)3, and H2AlOSi(OH)3 molecules. It is shown that the values of the vibrational frequencies are particularly affected by the structural characteristics (e.g., changes in the Si-O and Al-O bond lengths and the SiOAl angle of 0.04 × 10-10 m and 20°, respectively, result in shifts of the stretching frequency vOH of up to 40 cm-1), while the influence of the chemical composition of zeolites is negligibly small (e.g., a substitution of Al for Si in the third coordination sphere of OH leads to a change of about 1 cm-1). © 1987 American Chemical Society.
Cite:
Pelmenshchikov A.G.
, Pavlov V.I.
, Zhidomirov G.M.
, Beran S.
Effects of Structural and Chemical Characteristics of Zeolites on the Properties of Their Bridging Hydroxyl Groups
Journal of Physical Chemistry (up to 1996). 1987. V.91. N12. P.3325-3327. DOI: 10.1021/j100296a043 WOS Scopus РИНЦ
Effects of Structural and Chemical Characteristics of Zeolites on the Properties of Their Bridging Hydroxyl Groups
Journal of Physical Chemistry (up to 1996). 1987. V.91. N12. P.3325-3327. DOI: 10.1021/j100296a043 WOS Scopus РИНЦ
Dates:
Submitted: | Dec 8, 1986 |
Published print: | Jun 1, 1987 |
Published online: | May 1, 2002 |
Identifiers:
Web of science | WOS:A1987H743100043 |
Scopus | 2-s2.0-0012137905 |
Elibrary | 26553530 |
Chemical Abstracts | 1987:223286 |
Chemical Abstracts (print) | 106:223286 |
OpenAlex | W1985816669 |