Photoelectron spectroscopy of terpenoids and prediction of their rate constants in atmospheric oxidation reactions

The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy （PES）. The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for ,8-pinene...

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Published inChinese science bulletin Vol. 55; no. 35; pp. 4018 - 4025
Main Authors Wang, XiaoPeng, Tong, ShengRui, Ge, MaoFa, Wang, WeiGang, Wang, DianXun
Format Journal Article
LanguageEnglish
Published Heidelberg SP Science China Press 01.12.2010
Subjects
beta-pinene
Chemistry/Food Science
citral
correlation
Earth Sciences
Engineering
free radicals
gamma-terpinene
Humanities and Social Sciences
ionization
Life Sciences
limonene
multidisciplinary
myrcene
oxidation
ozone
Physics
prediction
Science
Science (multidisciplinary)
spectroscopy
terpinolene
光电子能谱
反应速率常数
垂直电离势
异松油烯
氧化反应
萜类化合物
photoelectron spectroscopy
outer-valence Green’s function (OVGF)
rate constant
ionization potential
Online AccessGet full text
ISSN1001-6538
1861-9541
DOI10.1007/s11434-010-4154-8

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Abstract The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy （PES）. The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for ,8-pinene, ct-terpinene, terpinolene, y-terpinene, limonene, myrcene, citral, and ter- pinene-4-ol were determined to be 8.73, 7.57, 8.26, 8.30, 8.53, 8.68, 8.71, and 8.77 eV, respectively. Most of these values have not been determined by PES before. The correlations of the first vertical ionization potentials of these compounds to the natural logarithms of rate constants for their reactions with the radicals OH, NO3, and 03 were determined. The correlation coefficients for their reactions with OH, NO3, and O3 were 0.97, 0.91, and 0.95, respectively. This method is a powerful technique for pre- dicting the rate constants for the atmospheric oxidation reactions of terpenoids.
AbstractList The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy (PES). The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for β -pinene, α -terpinene, terpinolene, γ -terpinene, limonene, myrcene, citral, and terpinene-4-ol were determined to be 8.73, 7.57, 8.26, 8.30, 8.53, 8.68, 8.71, and 8.77 eV, respectively. Most of these values have not been determined by PES before. The correlations of the first vertical ionization potentials of these compounds to the natural logarithms of rate constants for their reactions with the radicals OH, NO 3 , and O 3 were determined. The correlation coefficients for their reactions with OH, NO 3 , and O 3 were 0.97, 0.91, and 0.95, respectively. This method is a powerful technique for predicting the rate constants for the atmospheric oxidation reactions of terpenoids.
The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy (PES). The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for β-pinene, α-terpinene, terpinolene, γ-terpinene, limonene, myrcene, citral, and terpinene-4-ol were determined to be 8.73, 7.57, 8.26, 8.30, 8.53, 8.68, 8.71, and 8.77 eV, respectively. Most of these values have not been determined by PES before. The correlations of the first vertical ionization potentials of these compounds to the natural logarithms of rate constants for their reactions with the radicals OH, NO₃, and O₃ were determined. The correlation coefficients for their reactions with OH, NO₃, and O₃ were 0.97, 0.91, and 0.95, respectively. This method is a powerful technique for predicting the rate constants for the atmospheric oxidation reactions of terpenoids.
The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy (PES). The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for beta -pinene, alpha -terpinene, terpinolene, gamma -terpinene, limonene, myrcene, citral, and terpinene-4-ol were determined to be 8.73, 7.57, 8.26, 8.30, 8.53, 8.68, 8.71, and 8.77 eV, respectively. Most of these values have not been determined by PES before. The correlations of the first vertical ionization potentials of these compounds to the natural logarithms of rate constants for their reactions with the radicals OH, NO3, and O3 were determined. The correlation coefficients for their reactions with OH, NO3, and O3 were 0.97, 0.91, and 0.95, respectively. This method is a powerful technique for predicting the rate constants for the atmospheric oxidation reactions of terpenoids.
The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy （PES）. The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for ,8-pinene, ct-terpinene, terpinolene, y-terpinene, limonene, myrcene, citral, and ter- pinene-4-ol were determined to be 8.73, 7.57, 8.26, 8.30, 8.53, 8.68, 8.71, and 8.77 eV, respectively. Most of these values have not been determined by PES before. The correlations of the first vertical ionization potentials of these compounds to the natural logarithms of rate constants for their reactions with the radicals OH, NO3, and 03 were determined. The correlation coefficients for their reactions with OH, NO3, and O3 were 0.97, 0.91, and 0.95, respectively. This method is a powerful technique for pre- dicting the rate constants for the atmospheric oxidation reactions of terpenoids.
Author WANG XiaoPeng TONG ShengRui GE MaoFa WANG WeiGang WANG DianXun
AuthorAffiliation Beijing National Laboratory for Molecular Sciences （BNLMS）, State Key Laboratory for Structural Chemistry of Unstable and Stable Species,Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
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Snippet The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy （PES）. The observed...
The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy (PES). The observed...
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SubjectTerms beta-pinene
Chemistry/Food Science
citral
correlation
Earth Sciences
Engineering
free radicals
gamma-terpinene
Humanities and Social Sciences
ionization
Life Sciences
limonene
multidisciplinary
myrcene
oxidation
ozone
Physics
prediction
Science
Science (multidisciplinary)
spectroscopy
terpinolene
光电子能谱
反应速率常数
垂直电离势
异松油烯
氧化反应
萜类化合物
Title Photoelectron spectroscopy of terpenoids and prediction of their rate constants in atmospheric oxidation reactions
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https://link.springer.com/article/10.1007/s11434-010-4154-8
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https://www.proquest.com/docview/864955072
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