Highly Phosphorescent Crystals of Square-Planar Platinum Complexes with Chiral Organometallic Linkers: Homochiral versus Heterochiral Arrangements, Induced Circular Dichroism, and TD-DFT Calculations

2016 ◽  
Vol 22 (24) ◽  
pp. 8032-8037 ◽  
Author(s):  
Hugo Sesolis ◽  
Julien Dubarle-Offner ◽  
Carmen K. M. Chan ◽  
Emmanuel Puig ◽  
Geoffrey Gontard ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Platinum Complexes ◽  
Induced Circular Dichroism ◽  
Square Planar ◽  
Td Dft ◽  
Circular Dichroïsm

Tetraarylcyclobutadienecyclopentadienylcobalt Complexes: Synthesis, Electronic Spectra, Magnetic Circular Dichroism, Linear Dichroism, and TD DFT Calculations

2014 ◽  
Vol 33 (13) ◽  
pp. 3251-3264 ◽  
Author(s):  
Gregg S. Kottas ◽  
Thierry Brotin ◽  
Peter F. H. Schwab ◽  
Kamal Gala ◽  
Zdeněk Havlas ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Spectra ◽  
Magnetic Circular Dichroism ◽  
Linear Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species

2006 ◽  
Vol 10 (10) ◽  
pp. 1219-1237 ◽  
Author(s):  
John Mack ◽  
Nagao Kobayashi ◽  
Martin J. Stillman
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Magnetic Circular Dichroism ◽  
Cation Radical ◽  
Circular Dichroism Spectroscopy ◽  
Metal Phthalocyanine ◽  
Cation Radicals ◽  
Magnetic Circular Dichroism Spectroscopy ◽  
Td Dft ◽  
Circular Dichroïsm

The results of INDO/s and TD-DFT calculations for neutral ZnPc (−2), unligated [ ZnPc (−1)]+ and chloride anion ligated [( Cl ) ZnPc (−1)] cation radicals, the [ ZnPc (−3)]− radical anion and [ ZnPc (−4)]2− dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.

Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations

2008 ◽  
Vol 102 (3) ◽  
pp. 466-471 ◽  
Author(s):  
Katsunori Nakai ◽  
Kei Kurotobi ◽  
Atsuhiro Osuka ◽  
Masanobu Uchiyama ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

scholarly journals Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example

2020 ◽  
Vol 22 (23) ◽  
pp. 13192-13200
Author(s):  
Nicholus Bhattacharjee ◽  
Lionel Perrin ◽  
Franck Jolibois
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Atomic Structure ◽  
3D Structure ◽  
Md Simulations ◽  
Cd Spectra ◽  
Electronic Circular Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

Accurate TD-DFT calculations of electronic circular dichroism have been performed to characterise the 3D structure of α-peptoids.

scholarly journals Photophysical properties of tetraphenylporphyrinsubphthalocyanine conjugates

2016 ◽  
Vol 20 (01n04) ◽  
pp. 1-20 ◽  
Author(s):  
Muthumuni Managa ◽  
John Mack ◽  
Daniel Gonzalez-Lucas ◽  
Sonia Remiro-Buenamañana ◽  
Charmaine Tshangana ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Spectroscopy ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Significant Extent ◽  
Td Dft ◽  
Circular Dichroïsm

Novel tetraphenylporphyrin-subphthalocyanine conjugates have been prepared and characterized. An analysis of their optical spectroscopy and electronic structures using fluorescence emission and magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations, demonstrates that the two chromophores do not interact to any significant extent.

Enantiopure, Luminescent, Cyclometalated Ir(III) Complexes with N-Heterocyclic Carbene-Naphthalimide Chromophore: Design, Vibrational Circular Dichroism and TD-DFT Calculations

2022 ◽  
Author(s):  
Hani Haniel Amouri ◽  
Jeanne Crassous ◽  
Andrew Cooksy ◽  
Marie Noelle Rager ◽  
Nicolas Vanthuyne ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Vibrational Circular Dichroism ◽  
Iridium Complexes ◽  
Td Dft ◽  
Circular Dichroïsm

Abstract: A series of chiral cyclometalated iridium complexes of the type [Ir(C^N)2(C^C:)], {(C^N) = ppy (2); dfppy (3)} featuring a naphthalimide N-heterocyclic carbene ligand (C^C:) = (Naphthalimide-NHC) are described and...

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