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...

Absolute Configuration of Sargaol Acetate Using DFT Calculations and Vibrational Circular Dichroism

Heterocycles ◽  
2010 ◽  
Vol 81 (3) ◽  
pp. 625 ◽  
Author(s):  
Pedro Joseph-Nathan ◽  
Marcelo A. Muñoz ◽  
Carlos Areche ◽  
Juana Rovirosa ◽  
Aurelio San-Martín
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Absolute Configuration ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

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 Chiroptical Studies of Flavanone

2013 ◽  
Vol 8 (8) ◽  
pp. 1934578X1300800 ◽  
Author(s):  
Marcelo A. Muñoz ◽  
María A. Bucio ◽  
Pedro Joseph-Nathan
Keyword(s):  
Circular Dichroism ◽  
Absolute Configuration ◽  
Optical Rotation ◽  
Vibrational Circular Dichroism ◽  
Chiral Hplc ◽  
Stereochemical Assignment ◽  
Td Dft ◽  
On Line ◽  
Circular Dichroïsm

Chiral HPLC coupled to electronic circular dichroism and laser optical rotation detection (HPLC-ECD-OR) permitted the on-line chiroptical characterization of both enantiomers of racemic flavanone (1) as ECD(-)310-OR(-)670-flavanone and ECD(+)310-OR(+)670-flavanone for the first and second eluted peaks, respectively. Calculation of the ECD spectrum of one enantiomer at the TD-DFT/DGTZVP level of theory yielded the ( S)-ECD(-)310-OR(-)670 and ( R)-ECD(+)310-OR(+)670-1 absolute configuration, in agreement with the use of empirical rules for stereochemical assignment. Vibrational circular dichroism spectra of enantiopure compounds, obtained through fraction collection during repeated HPLC runs, were recorded and compared with theoretical traces produced from DFT calculations at the B3LYP/DGDZVP and B3PW91/DGDZVP levels of theory, which further confirmed the absolute configuration obtained from the on-line chiroptical data.

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.

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