Micellar charge induced emissive response of a bio-active 3-pyrazolyl-2-pyrazoline derivative: a spectroscopic and quantum chemical analysis

RSC Advances ◽  
2014 ◽  
Vol 4 (99) ◽  
pp. 56361-56372 ◽  
Author(s):  
Arindam Sarkar ◽  
Soumyadipta Rakshit ◽  
Sayantani Chall ◽  
Soumya Sundar Mati ◽  
Dipti Singharoy ◽  
...  
Keyword(s):  
Excited State ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
Homo Lumo ◽  
Pyrazoline Derivative

HOMO–LUMO distribution of PYZ in its ground and first singly excited state.

Highly-excited state properties of cumulenone chlorides in the vacuum-ultraviolet

2020 ◽  
Vol 22 (21) ◽  
pp. 11838-11849
Author(s):  
Quynh L. D. Nguyen ◽  
William K. Peters ◽  
Ryan C. Fortenberry
Keyword(s):  
Excited State ◽  
Chemical Analysis ◽  
Electronic Properties ◽  
Quantum Chemical ◽  
Vacuum Ultraviolet ◽  
Organic Molecules ◽  
Quantum Chemical Analysis ◽  
Detailed Understanding ◽  
Ionization Energies ◽  
Complex Organic

A detailed understanding of VUV-driven photochemistry in complex organic molecules is challenging. This quantum chemical analysis reports the electronic properties and ionization energies up to the VUV range (6–11 eV) of the chlorinated cumulenones.

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