Resonance Raman study of the solvation of p-nitroaniline in supercritical water

T. Fujisawa; M. Terazima; Y. Kimura; M. Maroncelli

doi:10.1016/j.cplett.2006.09.019

Resonance Raman study of the solvation of p-nitroaniline in supercritical water

T. Fujisawa, M. Terazima, Y. Kimura, M. Maroncelli

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Abstract

Resonance Raman spectra of p-nitroaniline (pNA) have been measured in various states of water. The relative intensities of two bands assigned to the NO₂ stretching mode show a large temperature dependence along the 30.4 MPa isobar between ambient temperature and 669 K. Along the supercritical isotherm at 668.5 K, the higher frequency band shifts by 8 cm^-1 over the accessible density range (0.3-1.7ρ_c). We also performed density-functional calculations of the Raman spectra of water clusters of pNA. The calculated changes in electronic structure and Raman spectra with cluster size are used to rationalize these experimental observations.

Original language	English (US)
Pages (from-to)	303-308
Number of pages	6
Journal	Chemical Physics Letters
Volume	430
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.09.019
State	Published - Oct 30 2006

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2006.09.019

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title = "Resonance Raman study of the solvation of p-nitroaniline in supercritical water",

abstract = "Resonance Raman spectra of p-nitroaniline (pNA) have been measured in various states of water. The relative intensities of two bands assigned to the NO2 stretching mode show a large temperature dependence along the 30.4 MPa isobar between ambient temperature and 669 K. Along the supercritical isotherm at 668.5 K, the higher frequency band shifts by 8 cm-1 over the accessible density range (0.3-1.7ρc). We also performed density-functional calculations of the Raman spectra of water clusters of pNA. The calculated changes in electronic structure and Raman spectra with cluster size are used to rationalize these experimental observations.",

author = "T. Fujisawa and M. Terazima and Y. Kimura and M. Maroncelli",

note = "Funding Information: This work is supported by the Grant-in-Aid for Scientific Research from JSPS (No. 16350010). This work is also supported by the fund from Mitsubishi Foundation. M.M. gratefully acknowledges a fellowship from Kyoto University as a Visiting Professor which enabled him to participate in this research. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.",

year = "2006",

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doi = "10.1016/j.cplett.2006.09.019",

language = "English (US)",

volume = "430",

pages = "303--308",

journal = "Chemical Physics Letters",

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T1 - Resonance Raman study of the solvation of p-nitroaniline in supercritical water

AU - Fujisawa, T.

AU - Terazima, M.

AU - Kimura, Y.

AU - Maroncelli, M.

N1 - Funding Information: This work is supported by the Grant-in-Aid for Scientific Research from JSPS (No. 16350010). This work is also supported by the fund from Mitsubishi Foundation. M.M. gratefully acknowledges a fellowship from Kyoto University as a Visiting Professor which enabled him to participate in this research. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.

PY - 2006/10/30

Y1 - 2006/10/30

N2 - Resonance Raman spectra of p-nitroaniline (pNA) have been measured in various states of water. The relative intensities of two bands assigned to the NO2 stretching mode show a large temperature dependence along the 30.4 MPa isobar between ambient temperature and 669 K. Along the supercritical isotherm at 668.5 K, the higher frequency band shifts by 8 cm-1 over the accessible density range (0.3-1.7ρc). We also performed density-functional calculations of the Raman spectra of water clusters of pNA. The calculated changes in electronic structure and Raman spectra with cluster size are used to rationalize these experimental observations.

AB - Resonance Raman spectra of p-nitroaniline (pNA) have been measured in various states of water. The relative intensities of two bands assigned to the NO2 stretching mode show a large temperature dependence along the 30.4 MPa isobar between ambient temperature and 669 K. Along the supercritical isotherm at 668.5 K, the higher frequency band shifts by 8 cm-1 over the accessible density range (0.3-1.7ρc). We also performed density-functional calculations of the Raman spectra of water clusters of pNA. The calculated changes in electronic structure and Raman spectra with cluster size are used to rationalize these experimental observations.

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VL - 430

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Resonance Raman study of the solvation of p-nitroaniline in supercritical water

Abstract

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