Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer

Matsuda, Yoshihisa; Hoki, Kunihito; Maeda, Satoshi; Hanaue, Ken Ichi; Ohta, Keisuke; Morokuma, Keiji; Mikami, Naohiko; Fujii, Asuka

doi:10.1039/c1cp22953b

Cited by 19 publications

(20 citation statements)

References 48 publications

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“…However, consideration of the overall energy balance ( Figure 6) indicates that this barrier could be overcome via two-photon ionization of the dimer at 266 nm. In fact, a very similar mechanism was proposed by Fujii et al 40 for formation of protonated acetone via IMPT within the dimer cation.…”

Section: E Mechanism Of Protonated Molecular Ion Formationsupporting

confidence: 69%

Keto-enol tautomerization and intermolecular proton transfer in photoionized cyclopentanone dimer in the gas phase

Ghosh

Chatterjee

Chakraborty

2014

The Journal of Chemical Physics

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Time-of-flight mass spectra of cyclopentanone and its clusters cooled in a supersonic jet expansion have been measured following 4-, 3-, and 2-photon ionizations by the 2nd, 3rd, and 4th harmonic wavelengths, respectively, of a Q-switched Nd:YAG laser. The mass spectra reveal signatures of energetically favored keto to enol tautomerization of the molecular ion leading to intermolecular proton transfer, and this observation is found sharply dependent on the ionization wavelengths used. Electronic structure calculation predicts that in spite of the energetic preference, keto-enol conversion barrier of isolated molecular ion is high. However, the barrier is significantly reduced in a CH⋯O hydrogen-bonded dimer of the molecule. The transition states associated with tautomeric conversion of both cyclopentanone monomer and dimer cations have been identified by means of intrinsic reaction co-ordinate calculation. In a supersonic jet expansion, although a weakly bound dimer is readily generated, the corresponding cation and also the protonated counterpart are observed only for ionization by 532 nm. For other two ionization wavelengths, these species do not register in the mass spectra, where the competing reaction channels via α-cleavage of the ring become dominant. In contrast to the report of a recent study, we notice that the intact molecular ion largely survives fragmentations when ionized from the 2-photon resonant 3p Rydberg state as intermediate using nanosecond laser pulses, and the corresponding resonant 3-photon ionization spectrum has been recorded probing the intact molecular ion.

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Section: E Mechanism Of Protonated Molecular Ion Formationsupporting

confidence: 69%

Keto-enol tautomerization and intermolecular proton transfer in photoionized cyclopentanone dimer in the gas phase

Ghosh

Chatterjee

Chakraborty

2014

The Journal of Chemical Physics

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“…Figure 7b shows that two linear ranges are present. It means that transition between diffusion control and charge transfer control occurs [42,43] as scan rate exceeds ca. 100 mV/s.…”

Section: Scan Rate Dependencementioning

confidence: 99%

A Flexible Nafion Coated Enzyme‐free Glucose Sensor Based on Au‐dimpled Ti Structures

et al. 2019

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The detection of glucose at low concentrations using electrochemical sensors is of great importance due to the possibility of using different human body fluids than blood, such as e. g. urine, saliva, sweat or tears. The interest behind those biofluids is related to their utility in non‐invasive sugar determination. In this work, we present flexible, fully biocompatible electrode material based on Au nanoparticles immobilized onto titanium dimples. Au−Ti heterostructures were obtained via electrochemical anodization of titanium foil in presence of fluoride anions followed by chemical etching, magnetron sputtering of gold and subsequent thermal dewetting in continuous regime. In the last step of fabrication, electrodes were modified by permselective Nafion membrane. The selection of the best electrode material among different configurations was carried out basing on the electrochemical activity in the contact with 5 mM glucose dissolved in neutral air‐saturated 0.1 M PBS. For the 10 nm Au dewetted gold film, limit of detection of 30 μM and high sensitivity of 93 mA cm−2 mM−1 were achieved. Application of Nafion membrane caused complete inhibition of the impact of various interference species onto the glucose detection. Good selectivity and repeatability combined with the resistance to prolonged mechanical stress suggest that prepared material can be used in non‐invasive glucose sensing.

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“…The AFIR has been applied most extensively to organo and organometallic catalysis, in combination with quantum chemical calculations 52–64. The other applications are: gas‐phase reactions;65–67 enzyme catalysis;68 domino reactions;69 and metal‐cluster catalysis 70,71. It has also been applied to electronic excited states and geometries of the seam of crossing between two electronic states 72–75.…”

Section: Introductionmentioning

confidence: 99%

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

Maeda

Harabuchi

Takagi

et al. 2016

The Chemical Record

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148

167

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In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of automated reaction path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions such as organocatalysis, organometallic catalysis, and photoreactions.There are two modes in the AFIR method, i.e., multi-component mode (MC-AFIR) and

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Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer

Cited by 19 publications

References 48 publications

Keto-enol tautomerization and intermolecular proton transfer in photoionized cyclopentanone dimer in the gas phase

Keto-enol tautomerization and intermolecular proton transfer in photoionized cyclopentanone dimer in the gas phase

A Flexible Nafion Coated Enzyme‐free Glucose Sensor Based on Au‐dimpled Ti Structures

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

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