Chapter title |
Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling.
|
---|---|
Chapter number | 635 |
Book title |
Density-Functional Methods for Excited States
|
Published in |
Topics in current chemistry, July 2015
|
DOI | 10.1007/128_2015_635 |
Pubmed ID | |
Book ISBNs |
978-3-31-922080-2, 978-3-31-922081-9
|
Authors |
Daniel, Chantal, Chantal Daniel |
Abstract |
Absorption spectroscopy, emissive properties, and ultrafast intersystem crossing processes in transition metal complexes are discussed in the light of recent developments in time-dependent density functional theory (TD-DFT) , spin-orbit coupling (SOC) effects, and non-adiabatic excited states dynamics. Methodological highlights focus on spin-orbit and vibronic couplings and on the recent strategies available for simulating ultra-fast intersystem crossings (ISC).The role of SOC in the absorption spectroscopy of third-row transition metal complexes is illustrated by two cases studies, namely Ir(III) phenyl pyridine and Re(I) carbonyl bipyridine complexes.The problem of luminescence decay in third-row transition metal complexes handled by TD-DFT linear and quadratic response theories including SOC is exemplified by three studies: (1) the phosphorescence of Ir(III) complexes from the lowest triplet state; (2) the emissive properties of square planar Pt(II) complexes with bidentate and terdentate ligands characterized by low-lying metal-to-ligand-charge-transfer (MLCT) and metal-centered (MC) states; and (3) the ultra-fast luminescence decay of Re(I) carbonyl bipyridine halides via low-lying singlet and triplet charge transfer states delocalized over the bipyridine and the halide ligands.Ultrafast ISC occurring in spin crossover [Fe (bpy)3](2+), in [Ru (bpy)3](2+), and [Re (Br)(CO)3(bpy] complexes are deciphered thanks to recent developments based on various approaches, namely non-radiative rate theory within the Condon approximation, non-adiabatic surface hopping molecular dynamics, and quantum wave packet dynamics propagation. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 1 | 100% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Members of the public | 1 | 100% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 22 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 8 | 36% |
Researcher | 4 | 18% |
Student > Master | 2 | 9% |
Student > Bachelor | 1 | 5% |
Professor | 1 | 5% |
Other | 4 | 18% |
Unknown | 2 | 9% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 16 | 73% |
Chemical Engineering | 2 | 9% |
Physics and Astronomy | 1 | 5% |
Medicine and Dentistry | 1 | 5% |
Unknown | 2 | 9% |