Intersystem Crossing in Boron-Based Donor–Spiro–Acceptor Organic Chromophore: A Detailed Theoretical Study

2021 ◽  
Author(s):  
Bidhan Chandra Garain ◽  
Pralok K. Samanta ◽  
Swapan K. Pati
Keyword(s):  
Theoretical Study ◽  
Intersystem Crossing ◽  
Organic Chromophore

A Theoretical Study of Nonlinear Optical Properties for Stilbene Grafted to Carbon Nanotubes

2015 ◽  
Vol 1118 ◽  
pp. 149-153 ◽  
Author(s):  
Si Li ◽  
Yun Xia Wang ◽  
Zhao Di Yang
Keyword(s):  
Carbon Nanotubes ◽  
Optical Properties ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Energy Gap ◽  
Dft Method ◽  
Amide Bond ◽  
Organic Chromophore ◽  
Equilibrium Geometries ◽  
Maximum Absorption Wavelength

DFT method was used to calculate the equilibrium geometries, electron structures and first-hyperpolarizabilities of grafted SWCNT (4,4) by organic chromophore stilbene at B3LYP/6-31G* level. ZINDO method was also used to calculate first-and second-hyperpolarizabilities. The calculated results show that stilbene graftings make the energy gap a little reduced and the maximum absorption wavelength red shifted, however grafting of stilbene breaks the symmetry of pure nanotube and lets hyperpolarizability increase obviously. We also found that grafting on tube mouth results in better nonlinear for their better conjugation and amide bond-linking shows bigger hyperpolarizabilities relative to direct bond-linking.

Theoretical study of spin-orbit coupling and intersystem crossing in the two-state reaction between Nb(NH2)3 and N2O

2012 ◽  
Vol 55 (1) ◽  
pp. 158-166 ◽  
Author(s):  
LingLing Lv ◽  
XiaoFang Wang ◽  
YuanCheng Zhu ◽  
XinWen Liu ◽  
YongCheng Wang
Keyword(s):  
Theoretical Study ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

scholarly journals Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation

2020 ◽  
Vol 11 (22) ◽  
pp. 9621-9628
Author(s):  
Carlo Cavallotti ◽  
Carlo De Falco ◽  
Luna Pratali Maffei ◽  
Adriana Caracciolo ◽  
Gianmarco Vanuzzo ◽  
...  
Keyword(s):  
Experimental Validation ◽  
Theoretical Study ◽  
Intersystem Crossing
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