A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes

Georgi N. Vayssilov; Notker Rösch

doi:10.1021/ja011688y

A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes

Georgi N. Vayssilov, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

The characteristic CO vibrational frequency of supported monocarbonyl complexes Rh¹CO, at 2014 and 1984 cm^-1 on dealuminated Y zeolite and alumina, respectively, is lower than the frequencies of both the symmetric and the antisymmetric CO normal modes of the corresponding stable supported Rh(1) dicarbonyls. The CO mode with a measured frequency between those of the symmetric and antisymmetric CO frequencies of the dicarbonyls, previously assigned to rhodium monocarbonyl, is reassigned to mixed carbonyl dihydrogen complexes Rh(H₂)(CO) or Rh(H)₂(CO). This reassignment is based on a critical analysis of reported experimental data, supplemented by quantum chemical calculations.

Original language	English
Pages (from-to)	3783-3786
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	124
Issue number	14
DOIs	https://doi.org/10.1021/ja011688y
State	Published - 10 Apr 2002

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abstract = "The characteristic CO vibrational frequency of supported monocarbonyl complexes Rh1CO, at 2014 and 1984 cm-1 on dealuminated Y zeolite and alumina, respectively, is lower than the frequencies of both the symmetric and the antisymmetric CO normal modes of the corresponding stable supported Rh(1) dicarbonyls. The CO mode with a measured frequency between those of the symmetric and antisymmetric CO frequencies of the dicarbonyls, previously assigned to rhodium monocarbonyl, is reassigned to mixed carbonyl dihydrogen complexes Rh(H2)(CO) or Rh(H)2(CO). This reassignment is based on a critical analysis of reported experimental data, supplemented by quantum chemical calculations.",

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AB - The characteristic CO vibrational frequency of supported monocarbonyl complexes Rh1CO, at 2014 and 1984 cm-1 on dealuminated Y zeolite and alumina, respectively, is lower than the frequencies of both the symmetric and the antisymmetric CO normal modes of the corresponding stable supported Rh(1) dicarbonyls. The CO mode with a measured frequency between those of the symmetric and antisymmetric CO frequencies of the dicarbonyls, previously assigned to rhodium monocarbonyl, is reassigned to mixed carbonyl dihydrogen complexes Rh(H2)(CO) or Rh(H)2(CO). This reassignment is based on a critical analysis of reported experimental data, supplemented by quantum chemical calculations.

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A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes

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