An ab initio study on photodissociation of acetone

Liú, Dan; Fang, Wei‐Hai; Fu, Xing

doi:10.1016/s0009-2614(00)00664-3

Cited by 43 publications

(54 citation statements)

References 23 publications

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“…Photolysis of acetone is one of the most extensively studied photochemical reactions [118]. The CC bond dissociation, called "Norrish type I reaction" (CH 3 ) 2 CO → CH 3 CO + CH 3 , has been the main focus of many theoretical and experimental studies [119][120][121][122][123][124][125][126][127][128][129][130][131][132][133]. Roaming was also suggested experimentally [102], which was proposed to proceed on the S 0 PES as (CH 3 ) 2 CO → CH 3 CO · · · CH 3 → CO + CH 3 -CH 3 .…”

Section: Photodissociation Of Acetonementioning

confidence: 99%

“…A theoretical calculation at the CASSCF level indicated that the ISC happens around a S 1 /T 1 -MSX structure located below the T 1 barrier, and the T 1 path was suggested to be the most preferable channel (at least in terms of potential energy) [122]. However, in later combined femtosecond laser experimental and theoretical studies [123][124][125], it was suggested that the dissociation occurs through the S 1 barrier (the S 1 path) before the ISC takes place when photon energies are larger than the S 1 barrier.…”

Section: Photodissociation Of Acetonementioning

confidence: 99%

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Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Maeda

Ohno

Morokuma

2012

Advances in Physical Chemistry

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In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.

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Section: Photodissociation Of Acetonementioning

confidence: 99%

Section: Photodissociation Of Acetonementioning

confidence: 99%

Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Maeda

Ohno

Morokuma

2012

Advances in Physical Chemistry

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“…At 193 nm, the CH 3 CO radicals from (R1) are formed in highly excited states and decompose instantaneously to CH 3 + CO, the net result being formation of two CH 3 radicals and one CO per photon absorbed [16][17][18][19]. There is also some formation of H atoms (and an organic radical fragment) with a low branching ratio (≈0.04) [18,20].…”

Section: Ch 3 + Br 2 (K 2 )mentioning

confidence: 99%

Rate coefficients for the reactions CH₃ + Br₂ (224–358 K), CH₃CO + Br₂ (228 and 298 K), and Cl + Br₂ (228 and 298 K)

Khamaganov

Crowley

2010

Int J of Chemical Kinetics

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Rate coefficients for the reactions of CH 3 + Br 2 (k 2 ), CH 3 CO + Br 2 (k 3 ), and Cl + Br 2 (k 5 ) were measured using the laser-pulsed photolysis method combined with detection of the product Br atoms using resonance fluorescence. For the reactions involving organic radicals, the rate coefficients were observed to increase with decreasing temperature and within the temperature range explored, were adequately described by Arrhenius-like expressions: k 2 (224-358 K) = 1.83 × 10 −11 exp(252/T) and k 3 (228-298 K) = 2.92 × 10 −11 exp(361/T) cm 3 molecule −1 s 1 . The total, temperature-independent uncertainty for each reaction (including possible systematic errors in Br 2 concentration measurement) was estimated as ∼7% for k 2 and 10% for k 3 . Accurate data on k 5 was obtained at 298 K, with a value of 1.88 × 10 −10 cm 3 molecule −1 s −1 obtained (with an associated error of 6%). A limited data set at 228 K suggests that k 5 is, within experimental uncertainty, independent of temperature. C 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: [575][576][577][578][579][580][581][582][583][584][585] 2010

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“…The questions to be answered are which bond is broken up or formed in a certain condition and what products are formed in a specific reaction from the point of view of energy states or potential surfaces of the chemical entireties involved [4,5]. Because acetone acts as an excellent model for a class of organic molecules (ketone), its reaction and spectroscopy are of much interest and have been studied by numerous groups [6][7][8][9]. Also, acetone is one of the main air pollution products.…”

Section: Introductionmentioning

confidence: 99%

Acetone: isomerization and aggregation

Cheng

et al. 2006

Front. Phys. China

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The advanced experimental and theoretical techniques enable us to obtain information on the rearrangement of atoms or molecules in a reaction nowadays. As an example, we report on our research work on acetone isomerization and aggregation to give an insight into the reaction pathways, the products and their structures, and the growth regularity of aggregation. The evidences on the structural change of acetone and the stability of acetone clusters are found by a laser ionization mass spectrometer and the results are interpreted from theoretical analysis based on the DFT/ B3LYP method. Various isomerization channels of acetone have been established and the optimal structures of the neutral clusters ( CH 3 COCH 3 ) n and the protonated acetone clusters (CH 3 COCH 3 ) n H + for n = 1−7 have been determined.

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An ab initio study on photodissociation of acetone

Cited by 43 publications

References 23 publications

Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Rate coefficients for the reactions CH₃ + Br₂ (224–358 K), CH₃CO + Br₂ (228 and 298 K), and Cl + Br₂ (228 and 298 K)

Acetone: isomerization and aggregation

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An ab initio study on photodissociation of acetone

Cited by 43 publications

References 23 publications

Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Rate coefficients for the reactions CH3 + Br2 (224–358 K), CH3CO + Br2 (228 and 298 K), and Cl + Br2 (228 and 298 K)

Acetone: isomerization and aggregation

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Product

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About

Rate coefficients for the reactions CH₃ + Br₂ (224–358 K), CH₃CO + Br₂ (228 and 298 K), and Cl + Br₂ (228 and 298 K)