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Themed collection Ultrafast chemical dynamics

35 items
Editorial

Ultrafast chemical dynamics

Introduction to the themed issue of PCCP on ultrafast chemical dynamics.

Graphical abstract: Ultrafast chemical dynamics
From the themed collection: Ultrafast chemical dynamics
Communication

Ultrafast soft-mode driven charge relocation in an ionic crystal

Transient electron density maps are directly measured by femtosecond X-ray powder diffraction in potassium dihydrogen phosphate (KDP).

Graphical abstract: Ultrafast soft-mode driven charge relocation in an ionic crystal
From the themed collection: Ultrafast chemical dynamics
Paper

Excited-state dynamics and efficient triplet formation in phenylthiophene compounds

Transient absorption spectroscopy reveals the ultrafast excited-state relaxation dynamics and efficient, picosecond-scale intersystem crossing kinetics of three closely-related phenylthiophene compounds.

Graphical abstract: Excited-state dynamics and efficient triplet formation in phenylthiophene compounds
From the themed collection: Ultrafast chemical dynamics
Paper

Simulations of X-ray absorption spectra: the effect of the solvent

We perform QM/MM molecular dynamics simulations on [Pt2(P2O5H2)4]4−. This is used to calculate the ground state X-ray absorption spectrum of the complex, showing a significant solvent effect, which has possible important implications for the structural analysis of molecules in solution.

Graphical abstract: Simulations of X-ray absorption spectra: the effect of the solvent
From the themed collection: Ultrafast chemical dynamics
Paper

Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules

Fluorescence anisotropy dynamics are measured in star-shaped fluorene molecules. Two processes are observed: a fast 500 fs depolarisation assigned to exciton localisation, and a slower 3–8 ps process associated with energy transfer between arms.

Graphical abstract: Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules
From the themed collection: Ultrafast chemical dynamics
Paper

The Paternò–Büchi reaction: importance of triplet states in the excited-state reaction pathway

The Paternò–Büchi reaction is studied in an isolated molecule with femtosecond time-resolution, using the [2.2]paracyclophane molecular scaffold.

Graphical abstract: The Paternò–Büchi reaction: importance of triplet states in the excited-state reaction pathway
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast exciton dynamics after Soret- or Q-band excitation of a directly β,β′-linked bisporphyrin

A comparative transient absorption study of a Zn-porphyrin monomer and its corresponding dimer shows the influence of excitonic coupling on temporal relaxation.

Graphical abstract: Ultrafast exciton dynamics after Soret- or Q-band excitation of a directly β,β′-linked bisporphyrin
From the themed collection: Ultrafast chemical dynamics
Paper

Band-edge ultrafast pump–probe spectroscopy of core/shell CdSe/CdS rods: assessing electron delocalization by effective mass calculations

Differential transmission of CdSe/CdS nanorod samples with different core sizes was measured, excitation resonant to the core transition. The bleaching ratio between dot and rod transitions increases with dot size.

Graphical abstract: Band-edge ultrafast pump–probe spectroscopy of core/shell CdSe/CdS rods: assessing electron delocalization by effective mass calculations
From the themed collection: Ultrafast chemical dynamics
Paper

The effect of point mutation on the equilibrium structural fluctuations of ferric Myoglobin

Distinct ultrafast equilibrium fluctuations of different ferric haem protein conformational substates are revealed using 2D-IR spectroscopy.

Graphical abstract: The effect of point mutation on the equilibrium structural fluctuations of ferric Myoglobin
From the themed collection: Ultrafast chemical dynamics
Paper

Photoinduced electron transfer and solvation dynamics in aqueous clusters: comparison of the photoexcited iodide-water pentamer and the water pentamer anion

I(H2O)5 photoinduced electron transfer: the excited electron detaches rapidly from the iodine atom and is subsequently stabilized by the gradual iodine-driven reorganization of the water cluster moiety.

Graphical abstract: Photoinduced electron transfer and solvation dynamics in aqueous clusters: comparison of the photoexcited iodide-water pentamer and the water pentamer anion
From the themed collection: Ultrafast chemical dynamics
Paper

Hydration and temperature interdependence of protein picosecond dynamics

Protein dynamics dominate the THz permittivity for T < 265 K showing that motions most dependent on the dynamical transition are on the >1 ps time scale.

Graphical abstract: Hydration and temperature interdependence of protein picosecond dynamics
From the themed collection: Ultrafast chemical dynamics
Paper

The molecular underpinnings of a solute-pump/solvent-probe spectroscopy: the theory of polarizability response spectra and an application to preferential solvation

The molecular motions singled out by a novel kind of spectroscopy are simulated and identified for the first time.

Graphical abstract: The molecular underpinnings of a solute-pump/solvent-probe spectroscopy: the theory of polarizability response spectra and an application to preferential solvation
From the themed collection: Ultrafast chemical dynamics
Paper

Rotational dynamics of thiocyanate ions in highly concentrated aqueous solutions

Rotational dynamics of chaotropic thiocyanate ions in highly concentrated aqueous solutions studied by IR pump–probe spectroscopy.

Graphical abstract: Rotational dynamics of thiocyanate ions in highly concentrated aqueous solutions
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast IR spectroscopy of polymeric cytosine nucleic acids reveal the long-lived species is due to a localised state

A dark 1nπ* state is observed in UV-excited cytosine polymers and its lifetime is lengthened relative to the monomer.

Graphical abstract: Ultrafast IR spectroscopy of polymeric cytosine nucleic acids reveal the long-lived species is due to a localised state
From the themed collection: Ultrafast chemical dynamics
Paper

Aqueous solvation of amphiphilic solutes: concentration and temperature dependent study of the ultrafast polarisability relaxation dynamics

We report an investigation of aqueous solutions of TMAO and TBA as a function of concentration and temperature using the ultrafast optically heterodyne detected optical Kerr effect.

Graphical abstract: Aqueous solvation of amphiphilic solutes: concentration and temperature dependent study of the ultrafast polarisability relaxation dynamics
From the themed collection: Ultrafast chemical dynamics
Paper

Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation

The energy flow from a bend-vibrationally excited water molecule in aqueous solution can be followed in molecular detail via a Poisson bracket work and power formulation. The bend energy decay, in red, is associated with a dominant energy transfer to water rotation, rather than to translation.

Graphical abstract: Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation
From the themed collection: Ultrafast chemical dynamics
Paper

The combined effect of cations and anions on the dynamics of water

The reorientation dynamics of water hydrating cations and anions are studied with femtosecond mid-infrared spectroscopy. It is found that ions influence the dynamics of the hydration shells of their counter-ions.

Graphical abstract: The combined effect of cations and anions on the dynamics of water
From the themed collection: Ultrafast chemical dynamics
Paper

Investigation of multiple electronic excited state relaxation pathways following 200 nm photolysis of gas-phase imidazole

Ultrafast deactivation of imidazole following UV excitation is investigated experimentally by probing multiple photoproducts.

Graphical abstract: Investigation of multiple electronic excited state relaxation pathways following 200 nm photolysis of gas-phase imidazole
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast internal conversion in a low band gap polymer for photovoltaics: experimental and theoretical study

Exploiting the combination of ultrafast transient absorption measurements (sub-10 fs time resolution) and quantum chemical DFT//TDDFT calculations we investigate the ultrafast dynamics in a low band gap polymer (PCPDTBT) of great interest for organic photovoltaics, rationalizing the internal conversion photophysical processes occurring after photoexcitation.

Graphical abstract: Ultrafast internal conversion in a low band gap polymer for photovoltaics: experimental and theoretical study
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast spectroscopy with sub-10 fs deep-ultraviolet pulses

Sub-10 fs deep-ultraviolet pulses are utilized in the ultrafast spectroscopy for the first time.

Graphical abstract: Ultrafast spectroscopy with sub-10 fs deep-ultraviolet pulses
From the themed collection: Ultrafast chemical dynamics
Paper

Photoexcited structural dynamics of an azobenzene analog 4-nitro-4′-dimethylamino-azobenzene from femtosecond stimulated Raman

Schematic potential energy surface for the photoinitiated transcis isomerization of 4-nitro-4′-dimethylamino-azobenzene showing the initial dilation of the CNN bend followed by quick torsional motions.

Graphical abstract: Photoexcited structural dynamics of an azobenzene analog 4-nitro-4′-dimethylamino-azobenzene from femtosecond stimulated Raman
From the themed collection: Ultrafast chemical dynamics
Paper

Vibrational dynamics of acetate in D2O studied by infrared pump–probe spectroscopy

The infrared pump–probe signal of the asymmetric stretching mode in D2O shows an oscillatory component with a wavenumber of 80 cm−1, which is assigned as an intermolecular mode.

Graphical abstract: Vibrational dynamics of acetate in D2O studied by infrared pump–probe spectroscopy
From the themed collection: Ultrafast chemical dynamics
Paper

Solvent-dependent activation of intermediate excited states in the energy relaxation pathways of spheroidene

Environment dependence of ultrafast excited state dynamics in spheroidene and appearance of an intermediate state in the case of a low polarizability solvent.

Graphical abstract: Solvent-dependent activation of intermediate excited states in the energy relaxation pathways of spheroidene
From the themed collection: Ultrafast chemical dynamics
Paper

Femtosecond fluorescence study of the reaction pathways and nature of the reactive S1 state of cis-stilbene

Femtosecond fluorescence of cis-stilbene showed two components from different potential regions and indicated isomerization/cyclization branching occurring before the C[double bond, length as m-dash]C twisting.

Graphical abstract: Femtosecond fluorescence study of the reaction pathways and nature of the reactive S1 state of cis-stilbene
From the themed collection: Ultrafast chemical dynamics
Paper

LIAD-fs scheme for studies of ultrafast laser interactions with gas phase biomolecules

A new technique for ultrashort laser studies of biomolecules, liberated into the gas phase via laser induced acoustic desorption (LIAD).

Graphical abstract: LIAD-fs scheme for studies of ultrafast laser interactions with gas phase biomolecules
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast primary processes of an iron-(III) azido complex in solution induced with 266 nm light

The photodissociation dynamics of azide radicals from an iron complex are studied with femtosecond UV-pump–mid-IR probe spectroscopy.

Graphical abstract: Ultrafast primary processes of an iron-(iii) azido complex in solution induced with 266 nm light
From the themed collection: Ultrafast chemical dynamics
Paper

Dynamic structures of aqueous oxalate and the effects of counterions seen by 2D IR

Two dimensional vibrational echo and FTIR spectroscopy supported by DFT calculations reveal contact ion pairs in caesium oxalate solutions.

Graphical abstract: Dynamic structures of aqueous oxalate and the effects of counterions seen by 2D IR
From the themed collection: Ultrafast chemical dynamics
Paper

Photophysics of the galvinoxyl free radical revisited

The galvinoxyl free radical converts 3 eV (70 kcal mol−1) of electronic energy within less than 200 femtoseconds into vibrational energy.

Graphical abstract: Photophysics of the galvinoxyl free radical revisited
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast spin-state photoswitching in a crystal and slower consecutive processes investigated by femtosecond optical spectroscopy and picosecond X-ray diffraction

Ultrafast probes are combined to study spin state photo- switching dynamics in two spin-crossover molecular polymorphs.

Graphical abstract: Ultrafast spin-state photoswitching in a crystal and slower consecutive processes investigated by femtosecond optical spectroscopy and picosecond X-ray diffraction
From the themed collection: Ultrafast chemical dynamics
Paper

Two-dimensional infrared spectroscopy of neat ice Ih

Isotropic and anisotropic 2D-IR spectra of neat ice Ih, reporting on the couplings that give rise to its peculiar lineshape.

Graphical abstract: Two-dimensional infrared spectroscopy of neat ice Ih
From the themed collection: Ultrafast chemical dynamics
Paper

Femtosecond dynamics of cyclopropenylidene, c-C3H2

The B 1B1 state of c-C3H2 has been investigated by femtosecond time-resolved photoelectron spectroscopy.

Graphical abstract: Femtosecond dynamics of cyclopropenylidene, c-C3H2
From the themed collection: Ultrafast chemical dynamics
Paper

Discrimination between coupling networks of glucopyranosides varying at a single stereocenter using two-dimensional vibrational correlation spectroscopy

Two-dimensional infrared correlation spectra show significant differences in the coupling networks of anomers that vary at a single stereochemical center.

Graphical abstract: Discrimination between coupling networks of glucopyranosides varying at a single stereocenter using two-dimensional vibrational correlation spectroscopy
From the themed collection: Ultrafast chemical dynamics
Paper

Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions

Quantum dynamical simulations of carbon vapor show that nonadiabatic electronic stopping leads to fast aggregation of C2 molecules into carbon nanostructures.

Graphical abstract: Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions
From the themed collection: Ultrafast chemical dynamics
Paper

H-abstraction is more efficient than cistrans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study

Ab initio molecular dynamics is used to unravel the different pathways that (4-methylcyclohexylidene) fluoromethane undergoes after light irradiation.

Graphical abstract: H-abstraction is more efficient than cis–trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study
From the themed collection: Ultrafast chemical dynamics
Paper

Ultrafast vibrational energy relaxation of the water bridge

Femtosecond mid-infrared spectroscopy is used to study the vibrational relaxation of water molecules constituting a so-called water bridge.

Graphical abstract: Ultrafast vibrational energy relaxation of the water bridge
From the themed collection: Ultrafast chemical dynamics
35 items

About this collection

PCCP is delighted to present a collection of articles on the theme of ultrafast chemical dynamics, Guest Edited by Klaas Wynne (University of Glasgow, UK) and Neil T. Hunt (University of Strathclyde, UK).

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