scholarly journals Lanthanide complexes of spiropyran photoswitch and sensor: spectroscopic investigations and computational modelling

2018 ◽  
Vol 17 (2) ◽  
pp. 221-230 ◽  
Author(s):  
M. S. A. Abdel-Mottaleb ◽  
M. Saif ◽  
M. S. Attia ◽  
M. M. Abo-Aly ◽  
Sarah N. Mobarez
Keyword(s):  
Lanthanide Complexes ◽  
Computational Modelling ◽  
Spectroscopic Investigations

A number of novel lanthanide (Gd3+, Sm3+, and Tb3+) complexes of the 1′,3′-dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H)-indole] (spiropyran; SP), a widely studied molecular photoswitch, were investigated.

scholarly journals Structural and spectroscopic investigations of nine-coordinate redox active lanthanide complexes with a pincer O,N,O ligand

2020 ◽  
Vol 49 (24) ◽  
pp. 8238-8246 ◽  
Author(s):  
D. Mouchel Dit Leguerrier ◽  
R. Barré ◽  
M. Bryden ◽  
D. Imbert ◽  
C. Philouze ◽  
...  
Keyword(s):  
Lanthanide Complexes ◽  
Radical Species ◽  
Spectroscopic Investigations ◽  
Redox Active

Three ligand molecules coordinate under their anionic diamagnetic form; the complexes (Gd, Eu, Yb, Lu) can undergo reversible oxidations, affording radical species, as demonstrated by spectro-electrochemistry.

Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations

2018 ◽  
Vol 47 (31) ◽  
pp. 10742-10751 ◽  
Author(s):  
Jennifer K. Molloy ◽  
Christian Philouze ◽  
Lionel Fedele ◽  
Daniel Imbert ◽  
Olivier Jarjayes ◽  
...  
Keyword(s):  
Lanthanide Complexes ◽  
Phenoxyl Radical ◽  
Radical Formation ◽  
Radical Species ◽  
Spectroscopic Investigations ◽  
Redox Active Ligand ◽  
Active Ligand ◽  
Redox Active

One-electron oxidation of the lanthanide complexes affords phenoxyl radical species. Radical formation is accompanied by a quenching of the metal-based luminescence.

A novel CMPO-functionalized task specific ionic liquid: synthesis, extraction and spectroscopic investigations of actinide and lanthanide complexes

2013 ◽  
Vol 42 (13) ◽  
pp. 4343 ◽  
Author(s):  
Prasanta K. Mohapatra ◽  
Pankaj Kandwal ◽  
Mudassir Iqbal ◽  
Jurriaan Huskens ◽  
Mallekav S. Murali ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Lanthanide Complexes ◽  
Spectroscopic Investigations ◽  
Task Specific Ionic Liquid

Structural and spectroscopic investigations of redox active seven coordinate luminescent lanthanide complexes

2018 ◽  
Vol 483 ◽  
pp. 609-617 ◽  
Author(s):  
Jennifer K. Molloy ◽  
Lionel Fedele ◽  
Olivier Jarjayes ◽  
Christian Philouze ◽  
Daniel Imbert ◽  
...  
Keyword(s):  
Lanthanide Complexes ◽  
Spectroscopic Investigations ◽  
Redox Active

SPECTROSCOPIC INVESTIGATIONS OF FERROCENE AND RELATED DERIVATIVES

1976 ◽  
Vol 37 (C6) ◽  
pp. C6-463-C6-470 ◽  
Author(s):  
A. TRAUTWEIN ◽  
R. RESCHKE ◽  
I. DÉZSI ◽  
F. E. HARRIS
Keyword(s):  
Spectroscopic Investigations

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

Sign in / Sign up

Export Citation Format

Share Document