Electronic absorption, vibrational spectra, non-linear optical properties, NBO analysis and thermodynamic properties of 9-[(2-hydroxyethoxy) methyl] guanine molecule by density functional method

2013 ◽  
Vol 16 ◽  
pp. 90-101 ◽  
Author(s):  
T. Rajamani ◽  
S. Muthu
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Electronic Absorption ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Non Linear ◽  
Linear Optical Properties

scholarly journals Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

2018 ◽  
Vol 6 (1) ◽  
pp. 114
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Total Charge ◽  
Linear Optics ◽  
Functional Theory ◽  
Non Linear Optics ◽  
Homo And Lumo ◽  
Homo Lumo

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. 

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.

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