Structure and dynamics of solvent shells around photoexcited metal complexes
文献信息
Jaroslaw J. Szymczak, Franziska D. Hofmann
Understanding the geometry, energetics and dynamics of solvated transition metal (TM) compounds is decisive in characterizing and optimizing their function. Here, we demonstrate that it is possible to quantify the structural dynamics of solvated [RuII(bpy)3], an important TM-complex for solar-energy harvesting research, by using state-of-the art force fields together with molecular simulations. Electronic excitation to [RuIII(bpy)3] leads to a nonequilibrium system in which excess energy is redistributed to the surrounding solvent following a cascade of dynamical effects that can be characterized by the simulations. The study reveals that the structure of the surrounding solvent relaxes towards the equilibrium on a sub-picosecond to a few-picosecond time scale. Analysis of solvent residence and rotational reorientation times during relaxation demonstrates increased dynamics in the inner solvation sphere on the picosecond time scale. Energy transfer to the solvent occurs on different time scales for the different degrees of freedom which range from a few hundred fs to several picoseconds.
期刊推荐

Atomization and Sprays

Chinese Journal of Chemistry

Bioorganic & Medicinal Chemistry

Electroanalysis

Acta Metallurgica Sinica-English Letters

Biocatalysis and Biotransformation

Bioorganic & Medicinal Chemistry Letters

Polycyclic Aromatic Compounds

Journal of the Indian Institute of Science

Herald of the Russian Academy of Sciences
相关文献
Electrochemical genosensor for the rapid detection of GMO using loop-mediated isothermal amplification
Masato Saito, M. Mosharraf Hossain, S. Ramachandara Rao, Satoshi Furui, Akihiro Hino, Yuzuru Takamura, Masahiro Takagi, Eiichi Tamiya
DOI: 10.1039/B812569D
Sputter-induced chemical transformation in oxoanions by combination of C60+ and Ar+ ion beams analyzed with X-ray photoelectron spectrometry
Yu-Chin Lin, Ying-Yu Chen, Bang-Ying Yu, Wei-Chun Lin
DOI: 10.1039/B814729A
Correction of axial chromatic aberrations in confocal Raman microspectroscopic measurements of a single microbial spore
Peter Lasch, Antje Hermelink, Dieter Naumann
DOI: 10.1039/B822553B
Combining multidimensional chromatography-mass spectrometry and feature-based molecular networking methods for the systematic characterization of compounds in the supercritical fluid extract of Tripterygium wilfordii Hook F
Dian Liu, Feifei Huang, Ting Peng
DOI: 10.1039/D2AN01471H
Interactions of proteins with small ionised molecules: electrochemical adsorption and facilitated ion transfer voltammetry of haemoglobin at the liquid|liquid interface
Grégoire Herzog, Waleed Moujahid, Jörg Strutwolf, Damien W. M. Arrigan
DOI: 10.1039/B905441N
Multivalent SnO2 quantum dot-decorated Ti3C2 MXene for highly sensitive electrochemical detection of Sudan I in food
Lin Mei, Yanmei Shi, Yange Shi, Pengpeng Yan, Chunlei Lin, Yue Sun, Bingjie Wei, Jing Li
DOI: 10.1039/D2AN01432G
Evaluation of grade and invasiveness of bladder urothelial carcinoma using infrared imaging and machine learning
David Perez-Guaita, Piotr Chlosta, Krzysztof Okon, Kamilla Malek
DOI: 10.1039/D2AN01583H
Nanoparticle-induced potentiometric biosensing of NADH at copper ion-selective electrodes
Karin Y. Chumbimuni-Torres, Joseph Wang
DOI: 10.1039/B902171J
Slab waveguide-based particle plasmon resonance optofluidic biosensor for rapid and label-free detection
Devesh Barshilia, Akhil Chandrakanth Komaram, Pin-Chuan Chen
DOI: 10.1039/D2AN01092E
您可能还喜欢
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮(CAS号:7652-29-1)应用于哪些行业?
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮主要应用于医药、农药和聚合物等领域。在医药领域,该化合物可用于合成抗菌药物;在农药领域,可用作杀虫剂的中间体;在聚...
活性氧化铝(CAS号:1302-74-5)应用于哪些行业?
活性氧化铝广泛应用于医药、聚合物、传感器、半导体和催化等领域。在医药行业,活性氧化铝用作吸附剂和干燥剂,有助于去除杂质和水分。在聚合物行业,它用作增白剂和抗结块...
什么是硅胶(CAS号:112926-00-8)?
硅胶(Silica gel, pptd.,cryst.-free)是一种无定形、多孔的硅酸盐材料,主要成分为二氧化硅(SiO₂)。其结构由硅氧四面体构成,通过酸...
二乙基甲基一氢硅烷(CAS号:760-32-7)的主要用途是什么?
二乙基甲基一氢硅烷主要用于有机合成、表面处理以及作为溶剂。它还被用作合成其他硅烷化合物的原料,以及在涂料、粘合剂和密封剂中的应用。
在合成中是否有N-花生四烯酰基甘氨酸(CAS号:179113-91-8)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如N-亚油酰基甘氨酸或N-花生二烯酰基甘氨酸。这些替代品在结构上有类似的双键位置,但可能具有不同的物理化...
在合成中是否有1-(4-甲氧基苯基)丙烷-1,2-二酮(CAS号:10557-27-4)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如1-(3-甲氧基苯基)丙烷-1,2-二酮或1-(4-羟基苯基)丙烷-1,2-二酮。这些替代品具有相似的...
N-(4-氨基-1-苄基-3-羟基-5-苯基戊基)-3-甲基-2-(2-氧代四氢嘧啶-1-基)-丁酰胺 5-氧代吡咯烷-2-甲酸(CAS号:192726-06-0)通常如何合成?
该化合物通常通过一系列复杂的有机合成步骤获得。首先,通过芳香族化合物的羟基化反应获得羟基化产物,然后通过酰化反应形成酰胺中间体,最后通过环化反应得到目标产物。常...
(S)-2-氨基-3-喹啉-2-丙酸(CAS号:161513-46-8)的市场或研究趋势如何?
该化合物作为生物活性化合物,尤其是在药物化学领域表现出色。近年来,随着对新型抗炎、抗病毒和抗癌药物的研究增加,其市场和研究趋势持续增长。此外,其在神经科学领域的...
核黄素磷酸钠(CAS号:130-40-5)安全吗?
核黄素磷酸钠在常规使用条件下安全,但高剂量可能引起刺激性反应。操作时需佩戴防护手套和护目镜,避免吸入粉尘。若接触皮肤或眼睛,应立即用大量清水冲洗。急救时需根据接...
盐酸丙胺卡因杂质A(EP) 标准品(CAS号:19281-31-3)通常如何合成?
盐酸丙胺卡因杂质A(EP) 标准品可通过重氮化反应和随后的酰胺化反应合成。首先,利用氯化反应将苯环上的氢原子转化为氯原子,然后通过芳香族重氮化反应引入氨基,最后...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://cnstatic.chemtradehub.com/structs/57-/57-96-5-efcc.webp)
![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/136/136370-19-9-ad33.webp)
![[4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://cnstatic.chemtradehub.com/structs/588/588-36-3-fc73.webp)

