Role of vibronic coupling and correlation effects on the optical properties of mixed-valent and monovalent dimer compounds: the Creutz-Taube ion and its monovalent analogs

1995 ◽  
Vol 99 (26) ◽  
pp. 10484-10491 ◽  
Author(s):  
Alessandro Ferretti ◽  
Alessandro Lami ◽  
Mary Jo Ondrechen ◽  
Giovanni Villani
Keyword(s):  
Optical Properties ◽  
Vibronic Coupling ◽  
Correlation Effects

scholarly journals Role of the Anilinium Ion on the Selective Polymerization of Anilinium 2-Acrylamide-2-methyl-1-propanesulfonate

Polymers ◽  
2021 ◽  
Vol 13 (14) ◽  
pp. 2349
Author(s):  
Alain Salvador Conejo-Dávila ◽  
Marco Armando Moya-Quevedo ◽  
David Chávez-Flores ◽  
Alejandro Vega-Rios ◽  
Erasto Armando Zaragoza-Contreras
Keyword(s):  
Cyclic Voltammetry ◽  
Optical Properties ◽  
Thermal Properties ◽  
Free Radical ◽  
1H Nmr ◽  
Molecular Interactions ◽  
13C Nmr ◽  
Oxidative Polymerization ◽  
Cyclic Voltammetry Analysis

The development of anilinium 2-acrylamide-2-methyl-1-propanesulfonate (Ani-AMPS) monomer, confirmed by 1H NMR, 13C NMR, and FTIR, is systematically studied. Ani-AMPS contains two polymerizable functional groups, so it was submitted to selective polymerization either by free-radical or oxidative polymerization. Therefore, poly(anilinium 2-acrylamide-2-methyl-1-propanesulfonic) [Poly(Ani-AMPS)] and polyaniline doped with 2-acrylamide-2-methyl-1-propanesulfonic acid [PAni-AMPS] can be obtained. First, the acrylamide polymer, poly(Ani-AMPS), favored the π-stacking of the anilinium group produced by the inter- and intra-molecular interactions and was studied utilizing 1H NMR, 13C NMR, FTIR, and UV-Vis-NIR. Furthermore, poly(Ani-AMPS) fluorescence shows quenching in the presence of Fe2+ and Fe3+ in the emission spectrum at 347 nm. In contrast, the typical behavior of polyaniline is observed in the cyclic voltammetry analysis for PAni-AMPS. The optical properties also show a significant change at pH 4.4. The PAni-AMPS structure was corroborated through FTIR, while the thermal properties and morphology were analyzed utilizing TGA, DSC (except PAni-AMPS), and FESEM.

scholarly journals Effect of dopant concentration and the role of ZnS shell on optical properties of Sm3+ doped CdS quantum dots

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7961-7971
Author(s):  
N. D. Vinh ◽  
P. M. Tan ◽  
P. V. Do ◽  
S. Bharti ◽  
V. X. Hoa ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Dopant Concentration ◽  
Core Shell ◽  
Cds Quantum Dots ◽  
Cds Qds

The role of samarium (Sm) dopant on the structural, morphological, and optical properties of CdS QDs and CdS/ZnS core/shell QDs was methodically reported.

Role of non-magnetic dopants on the room temperature ferromagnetism and optical properties of BaSnO3 perovskite

2020 ◽  
Vol 281 ◽  
pp. 121028 ◽  
Author(s):  
Saad Mabrouk Yakout ◽  
Hanan A. Mousa ◽  
Hala T. Handal ◽  
Walid Sharmoukh
Keyword(s):  
Optical Properties ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism

Optical properties of GaSb(001)-c(2 × 6): The role of surface antisite defects

2010 ◽  
Vol 247 (8) ◽  
pp. 1960-1964 ◽  
Author(s):  
Conor Hogan ◽  
Rita Magri ◽  
Rodolfo Del Sole
Keyword(s):  
Optical Properties ◽  
Antisite Defects

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

2008 ◽  
Vol 07 (04) ◽  
pp. 805-820 ◽  
Author(s):  
XIANGZHU LI ◽  
JOSEF PALDUS
Keyword(s):  
Molecular Geometry ◽  
External Source ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Triplet States ◽  
Correlation Effects ◽  
Spin Multiplicity ◽  
Triplet Splitting ◽  
Singlet And Triplet States

The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, and which is further perturbatively corrected for the remaining (secondary) triples, RMR CCSD(T), is employed to compute the molecular geometry and the energy of the lowest-lying singlet and triplet states, as well as the corresponding singlet–triplet splitting, for all possible isomers of the m, n-pyridyne diradicals. A comparison is made with earlier results that were obtained by other authors, and the role of the multireference effects for both the geometry and the spin multiplicity of the lowest state, as described by the RMR-type methods, is demonstrated on the example of 2,6- and 3,5-pyridynes.

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