Investigations of electronic, chemical and non-linear optical properties of para-chloroacetophenone and meta-chloroacetophenone using density functional theory

2014 ◽  
Vol 1 (2) ◽  
pp. 78-88 ◽  
Author(s):  
David Pegu ◽  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical ◽  
Electronic Chemical

Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 94228-94235 ◽  
Author(s):  
Maria Maria ◽  
Javed Iqbal ◽  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Alkali Metal ◽  
Aluminum Nitride ◽  
Density Functional ◽  
Theoretical Study ◽  
Dft Methods ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties

The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12N12) nanocages is studied through density functional theory (DFT) methods.

Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

2015 ◽  
Vol 68 (10) ◽  
pp. 1502 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Saba Jamil ◽  
Asif Mahmood ◽  
Atifa Zafar ◽  
Muhammad Haroon ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Solvent Polarity ◽  
Functional Theory ◽  
Nlo Properties ◽  
Structural Modifications ◽  
Wide Range ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

In this research article, we reported solvent effects on non-linear optical (NLO) properties of 5,5′-disubstituted-2,2′-bipyridine complexes of ruthenium. The polarizability (α) and hyperpolarizability (β) were calculated in the gas phase. Benzene (ϵ (dielectric constant) = 2.3), THF (ϵ = 7.52), dichloromethane (ϵ = 8.93), acetone (ϵ = 21.01), methanol (ϵ = 33.00), and water (ϵ = 80.10) were used by density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation showed that the non-linear optical properties were significantly increased with the increase in solvent polarity. The results of this study also showed that similarly to structural modifications, polarity of the medium may play a significant role in modulating the NLO properties.

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