Orientational and Low-Frequency (0-450 cm-1) Dynamics of Methyl Methacrylate: OHD-RIKES Measurements and DFT Calculations

Dujuan Meng; Sophia Sagala; Adelia Aquino; Edward Quitevis

Orientational and Low-Frequency (0-450 cm-1) Dynamics of Methyl Methacrylate: OHD-RIKES Measurements and DFT Calculations

Dujuan Meng, Sophia Sagala, Adelia Aquino, Edward Quitevis

Chemistry and Biochemistry

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Abstract

This paper presents results of a study in which optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) and density functional theory (DFT) were used to glean information about the low-frequency (0-450 cm^-1) intramolecular and intermolecular dynamics and picosecond reorientational dynamics of methyl methacrylate (MMA) as a function of temperature. Based on DFT calculations, the two intramolecular bands at 220 and 380 cm^-1 in this spectral region are assigned, respectively, to the (O)CH₃ torsional and C=C out-of-plane modes of the cis-conformer of MMA. In the 2-40 ps time range, the OHD-RIKES response of MMA can be well fit by a biexponential decay function with a fast component (relaxation time τ₁) associated with intermolecular dynamics, and a slow component (relaxation time τ₂) associated with collective reorientation. The temperature dependence of τ₂ can be understood in

Original language	English
Pages (from-to)	115004(13 pages)
Journal	Journal of Molecular Liquids
State	Published - Dec 10 2020

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title = "Orientational and Low-Frequency (0-450 cm-1) Dynamics of Methyl Methacrylate: OHD-RIKES Measurements and DFT Calculations",

abstract = "This paper presents results of a study in which optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) and density functional theory (DFT) were used to glean information about the low-frequency (0-450 cm-1) intramolecular and intermolecular dynamics and picosecond reorientational dynamics of methyl methacrylate (MMA) as a function of temperature. Based on DFT calculations, the two intramolecular bands at 220 and 380 cm-1 in this spectral region are assigned, respectively, to the (O)CH3 torsional and C=C out-of-plane modes of the cis-conformer of MMA. In the 2-40 ps time range, the OHD-RIKES response of MMA can be well fit by a biexponential decay function with a fast component (relaxation time τ1) associated with intermolecular dynamics, and a slow component (relaxation time τ2) associated with collective reorientation. The temperature dependence of τ2 can be understood in",

author = "Dujuan Meng and Sophia Sagala and Adelia Aquino and Edward Quitevis",

year = "2020",

month = dec,

day = "10",

language = "English",

pages = "115004(13 pages)",

journal = "Journal of Molecular Liquids",

issn = "0167-7322",

publisher = "Elsevier",

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TY - JOUR

T1 - Orientational and Low-Frequency (0-450 cm-1) Dynamics of Methyl Methacrylate: OHD-RIKES Measurements and DFT Calculations

AU - Meng, Dujuan

AU - Sagala, Sophia

AU - Aquino, Adelia

AU - Quitevis, Edward

PY - 2020/12/10

Y1 - 2020/12/10

N2 - This paper presents results of a study in which optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) and density functional theory (DFT) were used to glean information about the low-frequency (0-450 cm-1) intramolecular and intermolecular dynamics and picosecond reorientational dynamics of methyl methacrylate (MMA) as a function of temperature. Based on DFT calculations, the two intramolecular bands at 220 and 380 cm-1 in this spectral region are assigned, respectively, to the (O)CH3 torsional and C=C out-of-plane modes of the cis-conformer of MMA. In the 2-40 ps time range, the OHD-RIKES response of MMA can be well fit by a biexponential decay function with a fast component (relaxation time τ1) associated with intermolecular dynamics, and a slow component (relaxation time τ2) associated with collective reorientation. The temperature dependence of τ2 can be understood in

AB - This paper presents results of a study in which optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) and density functional theory (DFT) were used to glean information about the low-frequency (0-450 cm-1) intramolecular and intermolecular dynamics and picosecond reorientational dynamics of methyl methacrylate (MMA) as a function of temperature. Based on DFT calculations, the two intramolecular bands at 220 and 380 cm-1 in this spectral region are assigned, respectively, to the (O)CH3 torsional and C=C out-of-plane modes of the cis-conformer of MMA. In the 2-40 ps time range, the OHD-RIKES response of MMA can be well fit by a biexponential decay function with a fast component (relaxation time τ1) associated with intermolecular dynamics, and a slow component (relaxation time τ2) associated with collective reorientation. The temperature dependence of τ2 can be understood in

M3 - Article

SP - 115004(13 pages)

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

ER -

Orientational and Low-Frequency (0-450 cm-1) Dynamics of Methyl Methacrylate: OHD-RIKES Measurements and DFT Calculations

Abstract

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