Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity

2021 ◽  
pp. 7400-7408
Author(s):  
Aitor Diaz-Andres ◽  
David Casanova
Keyword(s):  
Electronic Character

The influence of local electronic character and nonadiabaticity in the photodissociation of nitric acid at 193 nm

1997 ◽  
Vol 107 (14) ◽  
pp. 5361-5373 ◽  
Author(s):  
T. L. Myers ◽  
N. R. Forde ◽  
B. Hu ◽  
D. C. Kitchen ◽  
L. J. Butler
Keyword(s):  
Nitric Acid ◽  
193 Nm ◽  
Electronic Character

Properties of Excited Ketyl Radicals of Benzophenone Analogues Affected by the Size and Electronic Character of the Aromatic Ring Systems

2006 ◽  
Vol 12 (6) ◽  
pp. 1610-1617 ◽  
Author(s):  
Masanori Sakamoto ◽  
Xichen Cai ◽  
Mamoru Fujitsuka ◽  
Tetsuro Majima
Keyword(s):  
Aromatic Ring ◽  
Ring Systems ◽  
Electronic Character

Übergangsmetallkomplexe mit Schwefelliganden, LXV. Diastereospezifische Alkylierung von [Mo(NO)2(′S2′)2]2- zu chiralen [Mo(NO)2(′RS4')]-Komplexen mit chirotopen und prostereogenen Mo-Zentren / Transition Metal Complexes with Sulfur Ligands, LXV. Diastereospecific Alkylation of [Mo(NO)2(′S2')2]2- to Chiral [Mo(NO)2(′RS4')] Complexes with Chirotopic and Prostereogenic Mo-Centers

1991 ◽  
Vol 46 (10) ◽  
pp. 1343-1348 ◽  
Author(s):  
Dieter Sellmann ◽  
Franz Grasser ◽  
Falk Knoch ◽  
Matthias Moll
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Parent Compound ◽  
Metal Center ◽  
Chiral Complexes ◽  
Metal Centers ◽  
Electronic Character

In order to investigate how chirotopicity and stereogenicity of metal centers influence the enantioselectivity of metal centered reactions the stereogenic properties of metal centers in chiral complexes have to be varied without changing their electronic character. Diastereospecific alkylation of [Mo(NO)2(′S2′ )2]2- by racemic 1,2-dibromopropane and 1,2-dibromobutane yields the title complexes [Mo(NO)2(′MeS4′ )] and [Mo(NO)2(′EtS4′)] that differ from the parent compound [Mo(NO)2('S4′)] with respect to the stereogenicity of the metal center and allow future investigations of the question raised above.

scholarly journals Band vs. polaron: vibrational motion and chemical expansion of hydride ions as signatures for the electronic character in oxyhydride barium titanate

2019 ◽  
Vol 7 (27) ◽  
pp. 16211-16221 ◽  
Author(s):  
Erik Jedvik Granhed ◽  
Anders Lindman ◽  
Carin Eklöf-Österberg ◽  
Maths Karlsson ◽  
Stewart F. Parker ◽  
...  
Keyword(s):  
Barium Titanate ◽  
Vibrational Motion ◽  
Chemical Expansion ◽  
Hydride Ion ◽  
Hydride Ions ◽  
Electronic Character

The oxyhydride phase of barium titanate, BaTiO3−xHx, is a mixed hydride ion and electron conductor.

The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates

2017 ◽  
Vol 19 (3) ◽  
pp. 2434-2448 ◽  
Author(s):  
Daniel Bellinger ◽  
Jens Pflaum ◽  
Christoph Brüning ◽  
Volker Engel ◽  
Bernd Engels
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Td Dft ◽  
Semi Empirical ◽  
Electronic Character

The electronic structure of crystalline PTCDA in comparison to other perylene-based organic semi-conductors.

Observation of multi-channel non-adiabatic dynamics in aniline derivatives using time-resolved photoelectron imaging

2016 ◽  
Vol 194 ◽  
pp. 185-208 ◽  
Author(s):  
Magdalena M. Zawadzki ◽  
Marco Candelaresi ◽  
Lisa Saalbach ◽  
Stuart W. Crane ◽  
Martin J. Paterson ◽  
...  
Keyword(s):  
Excited State ◽  
Angular Distributions ◽  
Relaxation Dynamics ◽  
Photoelectron Imaging ◽  
Time Resolved ◽  
Valence States ◽  
Ultimate Fate ◽  
Site Selective ◽  
Photoelectron Angular Distributions ◽  
Electronic Character

We present results from a recent time-resolved photoelectron imaging (TRPEI) study investigating the non-adiabatic relaxation dynamics of N,N-dimethylaniline (N,N-DMA) and 3,5-dimethylaniline (3,5-DMA) following excitation at 240 nm. Analysis of the experimental data is supported by ab initio coupled-cluster calculations evaluating excited state energies and the evolution of several excited state physical properties as a function of N–H/N–CH3 bond extension – a critical reaction coordinate. The use of site-selective methylation brings considerable new insight to the existing body of literature concerning photochemical dynamics in the related system aniline at similar excitation wavelengths. The present work also builds on our own previous investigations in the same species at 250 nm. The TRPEI method provides highly differential energy- and angle-resolved data and, in particular, the temporal evolution of the photoelectron angular distributions afforded by the imaging approach offers much of the new dynamical information. In particular, we see no clear evidence of the second excited 2ππ* state non-adiabatically coupling to the lower-lying S1(ππ*) state or the mixed Rydberg/valence S2(3s/πσ*) state. This, in turn, potentially raises some unresolved questions about the overall nature of the dynamics operating in these systems, especially in regard to the 2ππ* state's ultimate fate. More generally, the findings for the aromatic systems N,N-DMA and 3,5-DMA, taken along with our recent TRPEI results for several aliphatic amine species, highlight interesting questions about the nature of electronic character evolution in mixed Rydberg-valence states as a function of certain key bond extensions and the extent of system conjugation. We begin exploring these ideas computationally for a systematically varied series of tertiary amines.

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