Studies of the molecular geometry, vibrational spectra, Frontier molecular orbital, nonlinear optical and thermodynamics properties of Aceclofenac by quantum chemical calculations

2014 ◽  
Vol 125 ◽  
pp. 239-251 ◽  
Author(s):  
S. Suresh ◽  
S. Gunasekaran ◽  
S. Srinivasan
Keyword(s):  
Quantum Chemical Calculations ◽  
Molecular Orbital ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Molecular Geometry ◽  
Frontier Molecular Orbital ◽  
Thermodynamics Properties

Theoretical and Experimental Studies of Third-Order Nonlinear Optical Susceptibilities of New p-N,N'-Diamethylaniline Tetrathiafulvalene Derivatives

2000 ◽  
Vol 660 ◽  
Author(s):  
B. Sahraoui ◽  
K.J. Pluciński ◽  
M. Makowaska-Janusik ◽  
I. V. Kityk ◽  
M. Salle ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Experimental Studies ◽  
Physical Nature ◽  
Four Wave Mixing ◽  
Wave Mixing ◽  
Electronic Contribution ◽  
Optical Nonlinearities ◽  
Third Order

ABSTRACTA study was made of third-order nonlinear optical susceptibilities of new tetrathiafulvalene (TTF) derivatives, using the degenerate four wave mixing (DFWM) method, as well as complex quantum chemical calculations. To understand the physical nature of the optical nonlinearities, we separated their electronic and nuclear contributions. We found that the electronic contribution to these nonlinearities predominated. Our investigations suggest that TTF may be a highly promising material for nonlinear optics (NLO).

Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra

2011 ◽  
Vol 24 (2) ◽  
pp. 110-121 ◽  
Author(s):  
Sara Padrão ◽  
Sónia M. Fiuza ◽  
Ana M. Amado ◽  
António M. Amorim da Costa ◽  
Luis A. E. Batista de Carvalho
Keyword(s):  
Quantum Chemical Calculations ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Vibrational Study
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