Adsorption-induced Fermi resonance among the vibrations of intermediates formed on Brønsted acidic zeolites. Spectroscopic and theoretical description

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Abstract

The adsorption characteristics of phosgene on zeolites containing Brønsted acid sites (HNaM-MOR, HNaY-FAU) were investigated by IR spectroscopy as well as ab initio (HF/6–31G∗) and semiempirical (AM1, MNDO, PM3) methods. It was found that on adsorption the phosgene molecule adopted a geometry which allowed Fermi resonance to occur between the CO fundamental and the first overtone of the asymmetric stretching vibration of the CCl2 atomic group. Results obtained from spectroscopic measurements and quantum chemical calculations were in good agreement, and confirmed the occurrence of this phenomenon.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalJournal of Molecular Structure
Volume351
DOIs
Publication statusPublished - Jan 1 1995

Fingerprint

Phosgene
Zeolites
Vibrations (mechanical)
Adsorption
Carbon Monoxide
Stretching
Infrared spectroscopy
Molecules
Acids
Geometry

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

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title = "Adsorption-induced Fermi resonance among the vibrations of intermediates formed on Br{\o}nsted acidic zeolites. Spectroscopic and theoretical description",
abstract = "The adsorption characteristics of phosgene on zeolites containing Br{\o}nsted acid sites (HNaM-MOR, HNaY-FAU) were investigated by IR spectroscopy as well as ab initio (HF/6–31G∗) and semiempirical (AM1, MNDO, PM3) methods. It was found that on adsorption the phosgene molecule adopted a geometry which allowed Fermi resonance to occur between the CO fundamental and the first overtone of the asymmetric stretching vibration of the CCl2 atomic group. Results obtained from spectroscopic measurements and quantum chemical calculations were in good agreement, and confirmed the occurrence of this phenomenon.",
author = "Gyula Tasi and I. Hannus and I. Kiricsi and I. P{\'a}link{\'o}",
year = "1995",
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T1 - Adsorption-induced Fermi resonance among the vibrations of intermediates formed on Brønsted acidic zeolites. Spectroscopic and theoretical description

AU - Tasi, Gyula

AU - Hannus, I.

AU - Kiricsi, I.

AU - Pálinkó, I.

PY - 1995/1/1

Y1 - 1995/1/1

N2 - The adsorption characteristics of phosgene on zeolites containing Brønsted acid sites (HNaM-MOR, HNaY-FAU) were investigated by IR spectroscopy as well as ab initio (HF/6–31G∗) and semiempirical (AM1, MNDO, PM3) methods. It was found that on adsorption the phosgene molecule adopted a geometry which allowed Fermi resonance to occur between the CO fundamental and the first overtone of the asymmetric stretching vibration of the CCl2 atomic group. Results obtained from spectroscopic measurements and quantum chemical calculations were in good agreement, and confirmed the occurrence of this phenomenon.

AB - The adsorption characteristics of phosgene on zeolites containing Brønsted acid sites (HNaM-MOR, HNaY-FAU) were investigated by IR spectroscopy as well as ab initio (HF/6–31G∗) and semiempirical (AM1, MNDO, PM3) methods. It was found that on adsorption the phosgene molecule adopted a geometry which allowed Fermi resonance to occur between the CO fundamental and the first overtone of the asymmetric stretching vibration of the CCl2 atomic group. Results obtained from spectroscopic measurements and quantum chemical calculations were in good agreement, and confirmed the occurrence of this phenomenon.

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