Computational Study of Catechol-(H?O)?(n=1-3) Clusters

doi:10.5012/bkcs.2002.23.9.1297

Cited by 6 publications

(3 citation statements)

References 25 publications

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“…The solid line in Figure 5 represents the fit to the experimental data according to the following empirical equation that describes the catechol rate coefficient with ozone for RH between 1 and 60%: We suggest that this effect of RH on the ozone rate coefficient of catechol could be attributed to intermolecular hydrogen bonds between the two hydroxyl (OH) groups of catechol and water molecules. 33,34 Indeed, it has been shown through theoretical calculations that the hydroxyl groups in catechol can interact with water molecules via intermolecular hydrogen bonds forming cyclic catechol−H 2 O complexes. 34 Several isomers may account for the configuration of these catechol− H 2 O clusters both in aqueous solution and in the gas phase.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…33,34 Indeed, it has been shown through theoretical calculations that the hydroxyl groups in catechol can interact with water molecules via intermolecular hydrogen bonds forming cyclic catechol−H 2 O complexes. 34 Several isomers may account for the configuration of these catechol− H 2 O clusters both in aqueous solution and in the gas phase. 34 Thus, in the present study, the inverse dependence of the rate coefficient on RH could be attributed to the formation of these catechol−H 2 O intermediates in which the accessibility of the CC double bond located between the two OH groups on the aromatic ring would be probably reduced and the O 3 addition disfavored.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…34 Several isomers may account for the configuration of these catechol− H 2 O clusters both in aqueous solution and in the gas phase. 34 Thus, in the present study, the inverse dependence of the rate coefficient on RH could be attributed to the formation of these catechol−H 2 O intermediates in which the accessibility of the CC double bond located between the two OH groups on the aromatic ring would be probably reduced and the O 3 addition disfavored. The increase in the relative humidity enhanced the steric hindrance of the CC double bond and thus reduces the catechol ozone rate coefficient.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Reaction Kinetics of Catechol (1,2-Benzenediol) and Guaiacol (2-Methoxyphenol) with Ozone

et al. 2015

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The kinetic reactions of 1,2-benzenediol (catechol) and 2-methoxyphenol (guaiacol) with ozone were studied in a simulation chamber (8 m(3)) under dark conditions. The rate coefficients were measured at 294 ± 2 K, atmospheric pressure and dry conditions (relative humidity, RH < 1%), except for 1,2-benzenediol where they were also measured as a function of relative humidity (RH = 1-80%). The concentrations of organic compounds were followed by a PTR-ToF-MS for a continuous monitoring of gas-phase species. The O3 rate coefficients were obtained using both the pseudo-first-order and relative rate methods. The values (in cm(3) molecule(-1) s(-1)) determined for catechol and guaiacol under dry conditions are (13.5 ± 1.1) × 10(-18) and (0.40 ± 0.31) × 10(-18), respectively. The rate coefficient of catechol was found to be independent of RH below 20% and above 60%, whereas for RH between 20% and 60% it decreases with increasing RH. The determined rate coefficients have been used to evaluate the atmospheric lifetime of each compound with respect to O3. To our knowledge, this study represents the first determination of the ozone rate coefficient with guaiacol and is also the first kinetic investigation for the influence of the relative humidity on the oxygenated aromatic ozonolysis.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

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Reaction Kinetics of Catechol (1,2-Benzenediol) and Guaiacol (2-Methoxyphenol) with Ozone

et al. 2015

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Computational Study of Hydrogen Bonding in Substituted Phenol‐Acetonitrile‐Water Clusters

José

Sandra

Fernando

et al. 2008

J Chinese Chemical Soc

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The calculations for a water‐acetonitrile‐substituted phenols system and the comparison with the experimental parameters will be given. Here we study change in the nature of the interactions into the system with donor and acceptor electron substituents on the phenolic ring, the structures, relative energies and harmonic frequencies. The conformers showed a significant difference in the OH and CN band shift depending on the type of the hydrogen bond formed and the position of the substituent on the phenolic ring. The cyclical hydrogen bonds between water‐acetonitrile and substituted phenol OH are important evidence of the relative stability in the system under study.

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Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol⋯H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule

Deb

Sarkar

2016

Chemical Physics

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Computational Study of Catechol-(H?O)?(n=1-3) Clusters

Cited by 6 publications

References 25 publications

Reaction Kinetics of Catechol (1,2-Benzenediol) and Guaiacol (2-Methoxyphenol) with Ozone

Reaction Kinetics of Catechol (1,2-Benzenediol) and Guaiacol (2-Methoxyphenol) with Ozone

Computational Study of Hydrogen Bonding in Substituted Phenol‐Acetonitrile‐Water Clusters

Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol⋯H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule

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