Structural Basis for Unusually Long Wavelength Charge Transfer Transitions in Complexes [MCl(ECH2CH2NMe2)(PR3)] (E = Te, Se; M = Pt, Pd):  Experimental Results and TD-DFT Calculations

2002 ◽  
Vol 41 (11) ◽  
pp. 2864-2870 ◽  
Author(s):  
Sandip Dey ◽  
Vimal K. Jain ◽  
Axel Knödler ◽  
Axel Klein ◽  
Wolfgang Kaim ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Experimental Results ◽  
Structural Basis ◽  
Long Wavelength ◽  
Td Dft ◽  
Charge Transfer Transitions

Synthesis and photophysical properties of extended π conjugated naphthalimides

2017 ◽  
Vol 16 (4) ◽  
pp. 539-546 ◽  
Author(s):  
C. Rémy ◽  
C. Allain ◽  
I. Leray
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Photoinduced Charge Transfer ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Td Dft ◽  
Photoinduced Charge

A series of π conjugated naphthalimide derivatives were prepared. Compounds display efficient photoinduced charge transfer in solution which was rationalized by time-resolved spectroscopy and modelled by TD-DFT calculations.

Effect of Ligands on the Photoluminescence Performance of Ir(III) Complexes: A Theoretical Exploration

2013 ◽  
Vol 798-799 ◽  
pp. 219-222
Author(s):  
Jian Po Zhang ◽  
Li Jin ◽  
Xing Jin ◽  
Xiu Yun Sun ◽  
Fu Quan Bai
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Molecular Orbitals ◽  
Experimental Results ◽  
Frontier Molecular Orbitals ◽  
Bond Lengths ◽  
Td Dft

A series of iridium (III) complexes (C^N)2Ir (Pic) (C^N = Phi (1), Ppi (2), Mpfpi (3), and Cpfpi (4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454 , 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to {[d (Ir)+π (C^N)][π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands.

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

2013 ◽  
Vol 34 (29) ◽  
pp. 2498-2501 ◽  
Author(s):  
Masahiro Ehara ◽  
Ryoichi Fukuda ◽  
Carlo Adamo ◽  
Ilaria Ciofini
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Td Dft ◽  
Charge Transfer Excitation

scholarly journals One-pot three-component synthesis and photophysical characteristics of novel triene merocyanines

2014 ◽  
Vol 10 ◽  
pp. 599-612 ◽  
Author(s):  
Christian Muschelknautz ◽  
Robin Visse ◽  
Jan Nordmann ◽  
Thomas J J Müller
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Sonogashira Coupling ◽  
Absorption Bands ◽  
One Pot ◽  
Red Emission ◽  
Long Wavelength ◽  
Dft Computations ◽  
Td Dft ◽  
Intense Absorption

Novel triene merocyanines, i.e. 1-styryleth-2-enylidene and 4-(1,3,3-trimethylindolin-2-ylidene)but-2-en-1-ylideneindolones are obtained in good to excellent yields in a consecutive three-component insertion Sonogashira coupling–addition sequence. The selectivity of either series is remarkable and has its origin in the stepwise character of the terminal addition step as shown by extensive computations on the DFT level. All merocyanines display intense absorption bands in solution and the film spectra indicate J-aggregation. While 1-styryleth-2-enylideneindolones show an intense deep red emission in films, 4-(1,3,3-trimethylindolin-2-ylidene)but-2-en-1-ylideneindolones are essentially nonemissive in films or in the solid state. TD-DFT computations rationalize the charge-transfer nature of the characteristic broad long-wavelength absorptions bands.

Synthesis and properties of open-cage fullerene C60 derivatives: impact of the extended π-conjugation

2018 ◽  
Vol 2 (2) ◽  
pp. 206-213 ◽  
Author(s):  
Yoshifumi Hashikawa ◽  
Hidefumi Yasui ◽  
Kei Kurotobi ◽  
Yasujiro Murata
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Fullerene C60 ◽  
Long Wavelength ◽  
Charge Transfer Transitions ◽  
Wavelength Absorption ◽  
C60 Derivatives

Novel open-cage fullerene C60 derivatives with extended π-conjugation bearing thiophene rings exhibit long wavelength absorption due to characteristic intramolecular charge transfer transitions.

scholarly journals Band-selective dynamics in charge-transfer excited iron carbene complexes

2019 ◽  
Vol 216 ◽  
pp. 191-210 ◽  
Author(s):  
Pavel Chábera ◽  
Lisa A. Fredin ◽  
Kasper S. Kjær ◽  
Nils W. Rosemann ◽  
Linnea Lindh ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Dft Calculations ◽  
Ultrafast Spectroscopy ◽  
Carbene Complexes ◽  
Carbene Complex ◽  
State Evolution ◽  
Td Dft

A combination of ultrafast spectroscopy and DFT/TD-DFT calculations of a recently synthesised iron carbene complex elucidates the ultrafast excited state evolution processes in these systems.

scholarly journals Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

2012 ◽  
Vol 4 (S1) ◽  
Author(s):  
Kai Stueckenschneider ◽  
Achim Zielesny ◽  
Gerhard Schembecker
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Experimental Results ◽  
Type Zeolite
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