Characterization of hydrated Na+(phenol) and K+(phenol) complexes using infrared spectroscopy

Timothy D. Vaden; James M. Lisy

doi:10.1063/1.1630962

Characterization of hydrated Na⁺(phenol) and K⁺(phenol) complexes using infrared spectroscopy

Timothy D. Vaden, James M. Lisy

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

43 Scopus citations

Abstract

The IR spectra of hydrated M⁺(Phenol) cluster ions as well as M⁺(Phenol)Ar for M=Na and K was measured. Ab initio calculations at the MP2/6-31G* level indicated that negligible changes in frequencies and relative energies occurred with the addition of the argon to the M⁺(Phenol) structures, so that the M⁺(Phenol)Ar spectra were useful for understanding the bare M⁺(Phenol) complexes. By comparing the O-H stretch transition in the M⁺(Phenol)Ar spectra to MP2/6-31G* structures and scaled frequencies for the M⁺(Phenol) complexes, it was evident that both the σ-configuration and π-configuration were present in Na⁺(Phenol)Ar while on the π-configuration was present in K⁺(Phenol)Ar.

Original language	English (US)
Pages (from-to)	721-730
Number of pages	10
Journal	Journal of Chemical Physics
Volume	120
Issue number	2
DOIs	https://doi.org/10.1063/1.1630962
State	Published - Jan 8 2004
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Characterization of hydrated Na+(phenol) and K+(phenol) complexes using infrared spectroscopy",

abstract = "The IR spectra of hydrated M+(Phenol) cluster ions as well as M+(Phenol)Ar for M=Na and K was measured. Ab initio calculations at the MP2/6-31G* level indicated that negligible changes in frequencies and relative energies occurred with the addition of the argon to the M+(Phenol) structures, so that the M+(Phenol)Ar spectra were useful for understanding the bare M+(Phenol) complexes. By comparing the O-H stretch transition in the M+(Phenol)Ar spectra to MP2/6-31G* structures and scaled frequencies for the M+(Phenol) complexes, it was evident that both the σ-configuration and π-configuration were present in Na+(Phenol)Ar while on the π-configuration was present in K+(Phenol)Ar.",

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T1 - Characterization of hydrated Na+(phenol) and K+(phenol) complexes using infrared spectroscopy

AU - Vaden, Timothy D.

AU - Lisy, James M.

PY - 2004/1/8

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N2 - The IR spectra of hydrated M+(Phenol) cluster ions as well as M+(Phenol)Ar for M=Na and K was measured. Ab initio calculations at the MP2/6-31G* level indicated that negligible changes in frequencies and relative energies occurred with the addition of the argon to the M+(Phenol) structures, so that the M+(Phenol)Ar spectra were useful for understanding the bare M+(Phenol) complexes. By comparing the O-H stretch transition in the M+(Phenol)Ar spectra to MP2/6-31G* structures and scaled frequencies for the M+(Phenol) complexes, it was evident that both the σ-configuration and π-configuration were present in Na+(Phenol)Ar while on the π-configuration was present in K+(Phenol)Ar.

AB - The IR spectra of hydrated M+(Phenol) cluster ions as well as M+(Phenol)Ar for M=Na and K was measured. Ab initio calculations at the MP2/6-31G* level indicated that negligible changes in frequencies and relative energies occurred with the addition of the argon to the M+(Phenol) structures, so that the M+(Phenol)Ar spectra were useful for understanding the bare M+(Phenol) complexes. By comparing the O-H stretch transition in the M+(Phenol)Ar spectra to MP2/6-31G* structures and scaled frequencies for the M+(Phenol) complexes, it was evident that both the σ-configuration and π-configuration were present in Na+(Phenol)Ar while on the π-configuration was present in K+(Phenol)Ar.

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Characterization of hydrated Na⁺(phenol) and K⁺(phenol) complexes using infrared spectroscopy

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