Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with box-shaped structures exhibiting excitonic coupling

2021 ◽  
Author(s):  
Arumugam Kalaiselvan ◽  
Shaina Dhamija ◽  
Chakrapani Aswathi ◽  
Arijit K. De ◽  
Sabapathi Gokulnath
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Excited State Dynamics ◽  
Structure Calculations ◽  
Excitonic Coupling

This present study reveals the synthesis and excited-state dynamics of carbazole embedded hexaphyrin-like macrocycles and their bis-BODIPY complexes. Time-resolved spectroscopy was performed to elucidate the excitonic coupling in conjunction with electronic structure calculations.

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

Excited state dynamics of nanocrystalline VO 2 with white light continuum time resolved spectroscopy

2014 ◽  
Vol 333 ◽  
pp. 109-114 ◽  
Author(s):  
Ulaş Kürüm ◽  
H. Gul Yaglioglu ◽  
Betül Küçüköz ◽  
R. Mustafa Oksuzoglu ◽  
Mustafa Yıldırım ◽  
...  
Keyword(s):  
Excited State ◽  
White Light ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Excited State Dynamics ◽  
White Light Continuum

Excited state dynamics and conformations of a Cu(ii)-phthalocyanine-perylenebisimide dyad

2017 ◽  
Vol 19 (33) ◽  
pp. 22169-22176 ◽  
Author(s):  
K. Wilma ◽  
T. Unger ◽  
S. Tuncel Kostakoğlu ◽  
M. Hollfelder ◽  
C. Hunger ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Excited State Dynamics ◽  
Donor Acceptor ◽  
Dynamics Simulations

We present a full characterisation of a new donor–acceptor CuPc-PBI-dyad using time-resolved spectroscopy as well as molecular dynamics simulations.

scholarly journals Step-Scan Fourier Transform Infrared Absorption Difference Time-Resolved Spectroscopy Studies of Excited State Decay Kinetics and Electronic Structure of Low-Spin d6 Transition Metal Polypyridine Complexes With 10 Nanosecond Time Resolution

1999 ◽  
Vol 19 (1-4) ◽  
pp. 291-298 ◽  
Author(s):  
Gregory D. Smith ◽  
Pingyun Chen ◽  
James L. Chao ◽  
Kristin M. Omberg ◽  
Darius A. Kavaliunas ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fourier Transform ◽  
Excited State ◽  
Transition Metal ◽  
Time Resolution ◽  
Decay Kinetics ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Vibrational Bands ◽  
Difference Time

Step-scan Fourier transform absorption difference time-resolved spectroscopy (S2FTIR ∆A TRS) has been used to collect mid-IR time-resolved infrared spectra of the transient electronic excited states of polypyridine transition metal complexes with 10 ns time resolution. The time-resolved data can be used for kinetic analysis or to generate “snapshots” of the lowest lying excited state. Shifts of vibrational bands in the excited state relative to the ground state can be used to infer significant details of the electronic structure of the excited state. The multiplex advantage of the FTIR technique allows a wide variety of vibrational bands to be analyzed for this purpose. In the example illustrated, the shift of the ester ν(CO) band in {Ru(bpy)[4,4′-(COOEt)2bpy]2}2+ compared to those in related complexes has been used to address the question of electron delocalization in the excited state.

A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

2018 ◽  
Vol 20 (46) ◽  
pp. 29399-29411 ◽  
Author(s):  
Wilver A. Muriel ◽  
Juan F. Botero-Cadavid ◽  
Carlos Cárdenas ◽  
William Rodríguez-Córdoba
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Excited State ◽  
Theoretical Study ◽  
Electronic Structure Calculations ◽  
Acetonitrile Solution ◽  
Td Dft ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Photoinduced Processes

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 85574-85581 ◽  
Author(s):  
Wei-Wei Guo ◽  
Xiang-Yang Liu ◽  
Wen-Kai Chen ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Electronic Structure Calculations ◽  
Intramolecular Proton Transfer ◽  
Surface Hopping ◽  
Excited State Proton Transfer ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Dimensional Surface

We have employed combined electronic structure calculations and “on-the-fly” fewest switches surface-hopping dynamics simulations to study the S1 excited-state intramolecular proton transfer (ESIPT) and decay dynamics of 4-(2′-hydroxyphenyl)pyridine.

scholarly journals Accelerating direct quantum dynamics using graphical processing units

2017 ◽  
Vol 19 (30) ◽  
pp. 19601-19608 ◽  
Author(s):  
T. J. Penfold
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Quantum Dynamics ◽  
Electronic Structure Calculations ◽  
Gpu Acceleration ◽  
Direct Dynamics ◽  
Graphical Processing Units ◽  
Graphical Processing ◽  
Structure Calculations

The direct dynamics variational multi-configurational Gaussian (DD-vMCG) method is combined with electronic structure calculations accelerated by Graphical Processing Units (GPUs). This is used to identify GPU acceleration will have a significant effect for both ground and excited state simulations.

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