scholarly journals Charge transfer and ultrafast nuclear motions: the complex structural dynamics of an electronically excited triamine

2016 ◽  
Vol 7 (1) ◽  
pp. 619-627 ◽  
Author(s):  
Xinxin Cheng ◽  
Yan Gao ◽  
Fedor Rudakov ◽  
Peter M. Weber
Keyword(s):  
Charge Transfer ◽  
Real Time ◽  
Quantum Chemical Calculations ◽  
Structural Dynamics ◽  
Quantum Chemical ◽  
Time Resolved ◽  
Electronically Excited ◽  
Rydberg Fingerprint Spectroscopy ◽  
Complex Structural

Time-resolved Rydberg fingerprint spectroscopy combined with quantum chemical calculations reveals the complex structural dynamics and charge transfer in real time.

Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamine: conformation dependent electron lone pair interaction and charge delocalization

2014 ◽  
Vol 5 (11) ◽  
pp. 4394-4403 ◽  
Author(s):  
Xinxin Cheng ◽  
Yao Zhang ◽  
Sanghamitra Deb ◽  
Michael P. Minitti ◽  
Yan Gao ◽  
...  
Keyword(s):  
Real Time ◽  
Structural Dynamics ◽  
Lone Pair ◽  
Pair Interaction ◽  
Quantum Calculations ◽  
Time Resolved ◽  
Charge Delocalization ◽  
Rydberg Fingerprint Spectroscopy

Time-resolved Rydberg fingerprint spectroscopy and quantum calculations reveal the structure dependent electron lone pair interaction and charge delocalization in real time.

scholarly journals Investigations of the charge transfer phenomenon at the hybrid dye/BiVO4 interface under visible radiation

RSC Advances ◽  
2019 ◽  
Vol 9 (53) ◽  
pp. 30698-30706
Author(s):  
K. Ordon ◽  
S. Coste ◽  
O. Noel ◽  
A. El-Ghayoury ◽  
A. Ayadi ◽  
...  
Keyword(s):  
Thin Films ◽  
Charge Transfer ◽  
Hybrid Systems ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computer Modelling ◽  
Organic Dyes ◽  
Visible Radiation ◽  
Transfer Phenomenon ◽  
Nanostructured Thin Films

Photocatalytic hybrid systems were realized by associating bismuth vanadate nanostructured thin films with anchored organic dyes. The quantum chemical calculations and computer modelling may explain the charge transfer behaviour occurring in the hybrid systems.

scholarly journals The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking

2018 ◽  
Vol 14 ◽  
pp. 1642-1654 ◽  
Author(s):  
Dominic Bernhard ◽  
Fabian Dietrich ◽  
Mariyam Fatima ◽  
Cristóbal Pérez ◽  
Hannes C Gottschalk ◽  
...  
Keyword(s):  
Vinyl Ether ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Cluster Method ◽  
Correct Prediction ◽  
Electronically Excited ◽  
Ether Oxygen ◽  
London Dispersion ◽  
Phenyl Vinyl

The structure of the isolated aggregate of phenyl vinyl ether and methanol is studied by combining a multi-spectroscopic approach and quantum-chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π-docking motifs via the phenyl and vinyl moieties, with an additional less populated OH∙∙∙P(phenyl)-bound isomer detected only by microwave spectroscopy. The correct prediction of the energetic order of the isomers using quantum-chemical calculations turns out to be challenging and succeeds with a sophisticated local coupled cluster method. The latter also yields a quantification as well as a visualization of London dispersion, which prove to be valuable tools for understanding the role of dispersion on the docking preferences. Beyond the structural analysis of the electronic ground state (S0), the electronically excited (S1) state is analyzed, in which a destabilization of the OH∙∙∙O structure compared to the S0 state is observed experimentally and theoretically.

scholarly journals Femto- to Millisecond Time-Resolved Photodynamics of a Double-Functionalized Push–Pull Organic Linker: Potential Candidate for Optoelectronically Active MOFs

2020 ◽  
Vol 21 (12) ◽  
pp. 4366
Author(s):  
Mario Gutiérrez ◽  
Lucie Duplouy-Armani ◽  
Lorenzo Angiolini ◽  
Mercedes Pintado-Sierra ◽  
Félix Sánchez ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Metal Organic Framework ◽  
Direct Consequence ◽  
Potential Candidate ◽  
Time Resolved ◽  
Slowing Down ◽  
Electronically Excited ◽  
Donor Acceptor ◽  
Metal Organic ◽  
Viscous Solvents

The design of improved organic linkers for the further engineering of smarter metal–organic framework (MOF) materials has become a paramount task for a wide number of material scientists. In this report, a luminescent double-functionalized push–pull (electron donor–acceptor) archetype organic molecule, dimethyl 4-amino-8-cyanonaphthalene-2,6-dicarboxylate (Me2CANADC), has been synthesized and characterized. The optical steady-state properties of Me2CANADC are strongly influenced by the surrounding environment as a direct consequence of its strong charge transfer (CT) character. The relaxation from its first electronically excited singlet state follows a double pathway: (1) on one side deactivating from its local excited (LE) state in the sub-picosecond or picosecond time domain, and (2) on the other side undergoing an ultrafast intramolecular charge transfer (ICT) reaction that is slowing down in viscous solvents. The deactivation to the ground state of these species with CT character is the origin of the Me2CANADC luminescence, and they present solvent-dependent lifetime values ranging from 8 to 18 ns. The slow photodynamics of Me2CANADC unveils the coexistence of a non-emissive triplet excited state and the formation of a long-lived charge separated state (2 µs). These observations highlight the promising optical properties of Me2CANADC linker, opening a window for the design of new functional MOFs with huge potential to be applied in the fields of luminescent sensing and optoelectronics.

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