Computational study of the vibrational spectroscopic studies, natural bond orbital, frontier molecular orbital and second-order non-linear optical properties of acetophenone thiosemicarbazone molecule

2014 ◽  
Vol 118 ◽  
pp. 543-551 ◽  
Author(s):  
Xiao-Hong Li ◽  
Zheng Mei ◽  
Xian-Zhou Zhang
Keyword(s):  
Optical Properties ◽  
Molecular Orbital ◽  
Natural Bond Orbital ◽  
Computational Study ◽  
Spectroscopic Studies ◽  
Second Order ◽  
Frontier Molecular Orbital ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY

2011 ◽  
Vol 10 (03) ◽  
pp. 279-295 ◽  
Author(s):  
BASAK KOSAR
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Second Order ◽  
Functional Study ◽  
Tautomeric Forms ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

This work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2-[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy and entropy changes has been investigated with the enthalpy-entropy compensation.

A comment upon the second-order non-linear optical properties of 2,4-bis(N-octadecylpyrrol-2-yl)squaraine

1998 ◽  
Vol 327-329 ◽  
pp. 461-464 ◽  
Author(s):  
G.J Ashwell ◽  
G Jefferies ◽  
A Green ◽  
K Skjonnemand ◽  
N.D Rees ◽  
...  
Keyword(s):  
Optical Properties ◽  
Second Order ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Synthesis, chemical modification and second order non-linear optical properties of a new calixarene copolymer

2003 ◽  
Vol 13 (7) ◽  
pp. 1596 ◽  
Author(s):  
Francis Vocanson ◽  
Pascal Seigle-Ferrand ◽  
Roger Lamartine ◽  
Alain Fort ◽  
Anthony W. Coleman ◽  
...  
Keyword(s):  
Optical Properties ◽  
Chemical Modification ◽  
Second Order ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Second-order non-linear optical properties of ‘bent’ ferrocenyl derivatives

1999 ◽  
Vol 9 (4) ◽  
pp. 899-907 ◽  
Author(s):  
José A. Campo ◽  
Mercedes Cano ◽  
José V. Heras ◽  
Carolina López-Garabito ◽  
Elena Pinilla ◽  
...  
Keyword(s):  
Optical Properties ◽  
Second Order ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical
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