scholarly journals Exciton energy transfer reveals spectral signatures of excited states in clusters

2020 ◽  
Vol 22 (25) ◽  
pp. 14284-14292
Author(s):  
Wenchao Lu ◽  
Ricardo B. Metz ◽  
Tyler P. Troy ◽  
Oleg Kostko ◽  
Musahid Ahmed
Keyword(s):  
Mass Spectrometry ◽  
Energy Transfer ◽  
Excited States ◽  
Electronic Excitation ◽  
Electronic Structure Calculations ◽  
Exciton Energy ◽  
Penning Ionization ◽  
Spectral Signatures ◽  
Photoionization Mass Spectrometry ◽  
Structure Calculations

Electronic excitation and concomitant energy transfer leading to Penning ionization in argon–acetylene clusters are investigated with synchrotron-based photoionization mass spectrometry and electronic structure calculations.

scholarly journals Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations

2019 ◽  
Vol 217 ◽  
pp. 414-433 ◽  
Author(s):  
Bo Xu ◽  
Tamar Stein ◽  
Utuq Ablikim ◽  
Ling Jiang ◽  
Josie Hendrix ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Water Clusters ◽  
Theoretical Calculations ◽  
Electronic Structure Calculations ◽  
Photoionization Mass Spectrometry ◽  
Polycyclic Aromatic ◽  
Structure Calculations ◽  
Insight Into

Synchrotron based mass spectrometry coupled with theoretical calculations provides insight into polycyclic aromatic hydrocarbon water interactions.

Identification of C5HxIsomers in Fuel-Rich Flames by Photoionization Mass Spectrometry and Electronic Structure Calculations

2006 ◽  
Vol 110 (13) ◽  
pp. 4376-4388 ◽  
Author(s):  
Nils Hansen ◽  
Stephen J. Klippenstein ◽  
James A. Miller ◽  
Juan Wang ◽  
Terrill A. Cool ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Photoionization Mass Spectrometry ◽  
Structure Calculations

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Efficient energy transfer in a tri-chromophoric dyad containing BODIPYs and corrole based on a truxene platform

2018 ◽  
Vol 22 (09n10) ◽  
pp. 777-783 ◽  
Author(s):  
Jian Yang ◽  
Fang-Jian Cai ◽  
Xue-Mei Yuan ◽  
Ting Meng ◽  
Guo-Xiang Xin ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Energy Transfer ◽  
Magnetic Resonance ◽  
Transfer Process ◽  
Electronic Excitation ◽  
Energy Transfer Process ◽  
Proton Nuclear Magnetic Resonance ◽  
Efficient Energy Transfer ◽  
Efficient Energy

A star-shaped molecule was designed and synthesized based on a known central truxene platform. Two BODIPY derivatives and one corrole macrocycle were introduced and connected to the 2, 7 and 12-positions of the truxene unit by Suzuki coupling. The dyad was fully characterized by UV-vis absorption, proton nuclear magnetic resonance, mass spectrometry. The direction of energy transfer upon electronic excitation was explored, and the star-shaped molecule system exhibits a highly efficient photoinduced energy transfer process from the excited BODIPY part to the corrole unit.

Ground and excited states analysis of alkali metal ethylenediamine and crown ether complexes

2021 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Crown Ether ◽  
Excited States ◽  
Electronic Structure Calculations ◽  
Excitation Energies ◽  
Crown Ether Complexes ◽  
High Level ◽  
Structure Calculations ◽  
Sodium And Potassium ◽  
Optimized Geometries

High-level electronic structure calculations are carried out to obtain optimized geometries and excitation energies of neutral lithium, sodium, and potassium complexes with two ethylenediamine and one or two crown ether...

scholarly journals Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 3058
Author(s):  
Michael F. Vansco ◽  
Kristen Zuraski ◽  
Frank A. F. Winiberg ◽  
Kendrew Au ◽  
Nisalak Trongsiriwat ◽  
...  
Keyword(s):  
Formic Acid ◽  
Appearance Energy ◽  
Electronic Structure Calculations ◽  
Methyl Vinyl ◽  
Photoionization Mass Spectrometry ◽  
Hydroperoxide Formation ◽  
Reaction Proceeds ◽  
Theoretical Predictions ◽  
Structure Calculations ◽  
Rapid Appearance

Methacrolein oxide (MACR-oxide) is a four-carbon, resonance-stabilized Criegee intermediate produced from isoprene ozonolysis, yet its reactivity is not well understood. This study identifies the functionalized hydroperoxide species, 1‑hydroperoxy-2-methylallyl formate (HPMAF), generated from the reaction of MACR-oxide with formic acid using multiplexed photoionization mass spectrometry (MPIMS, 298 K = 25 °C, 10 torr = 13.3 hPa). Electronic structure calculations indicate the reaction proceeds via an energetically favorable 1,4-addition mechanism. The formation of HPMAF is observed by the rapid appearance of a fragment ion at m/z 99, consistent with the proposed mechanism and characteristic loss of HO2 upon photoionization of functional hydroperoxides. The identification of HPMAF is confirmed by comparison of the appearance energy of the fragment ion with theoretical predictions of its photoionization threshold. The results are compared to analogous studies on the reaction of formic acid with methyl vinyl ketone oxide (MVK-oxide), the other four-carbon Criegee intermediate in isoprene ozonolysis.

Ground and Excited Electronic Structures of Metal Encapsulated Nanocages: The Cases of Endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)

2021 ◽  
Author(s):  
Isuru R. Ariyarathna
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

High-level electronic structure calculations were performed to analyze ground and excited states of neutral and cationic endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K,...

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