Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using density functional calculations

2013 ◽  
Vol 106 ◽  
pp. 299-309 ◽  
Author(s):  
S. Muthu ◽  
J. Uma Maheswari ◽  
Tom Sundius
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Second Order ◽  
Order Perturbation ◽  
Non Linear ◽  
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.

Second-Order Non-Linear Optical Properties of Y-Type S-Triazine Based Derivatives

2013 ◽  
Vol 683 ◽  
pp. 110-115 ◽  
Author(s):  
Zhan Rong He ◽  
Zi Ran Chen ◽  
You Hui Xu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Strong Electron ◽  
Non Linear ◽  
Order Of Magnitude ◽  
Linear Optical ◽  
Branched Chain

Six modules (Y1~Y6) containing Y-type s-triazine based derivatives were optimized using density functional theory at B3LYP/6-31+G* level. On the basis of the optimized structure, electronic absorption spectrum was calculated with TD-DFT(TDB3LYP/6-31+G*) and the second-order nonlinear optical properties (NLO) were calculated with finite field (FF) method and coded programs. The results indicated that these molecules had good nonlinear optical properties with 106 order of magnitude a.u. (10-27 esu) of 0 value. Introducing different electron groups to the end of the tri-branched chain of this derivative would cause different results. Introduction of strong electron donating group would make a relatively large increase of u thus improving their second-order nonlinear optical properties, and making this derivative a good non-linear optical material.

Experimental and Theoretical (ab initio and DFT) Analysis of UV-Vis Spectra, Thermodynamic Functions and Non-linear Optical Properties of 2-Chloro-3,4-Dimethoxybenzaldehyde

2015 ◽  
Vol 8 (2) ◽  
pp. 2122-2134
Author(s):  
Sarvendra Kumar ◽  
Rajesh Kumar ◽  
Jayant Teotia ◽  
M. K. Yadav
Keyword(s):  
Thermodynamic Functions ◽  
Title Compound ◽  
Density Functional ◽  
Structural Characteristics ◽  
Basis Sets ◽  
Ultraviolet Absorption Spectrum ◽  
Non Linear ◽  
Different Temperatures ◽  
Linear Optical Properties ◽  
Linear Optical

In the present work, UV- Visible spectra of 2-Chloro-3,4-Dimethoxybenzaldehyde (2,3,4-CDMB) compound  have been carried out experimentally and theoretically. The ultraviolet absorption spectrum of title compound in three solvents (Acetone, Diethyl Ether, CCl4) of different polarity were examined in the range of 200–500 nm. The structure of the molecule was optimized and the structural characteristics were determined by HF and DFT (B3LYP) methods with 6-31+G(d,p) and 6-311++G(d,p) as basis sets. The excitation energy, wavelength corresponds to absorption maxima () and oscillator strength (f) are calculated by Time-Dependent Density Functional Theory (TD-DFT) using B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β ) have been computed to evaluate the non-linear optical (NLO) response of the investigated compound by HF and DFT (B3LYP) with already mentioned basis sets. Thermodynamic functions of the title compound at different temperatures were also calculated.

A new class of second-order non-linear optical material: stilbazolium benzimidazolate covalently bound to polymer backbone

1997 ◽  
Vol 7 (8) ◽  
pp. 1389-1393 ◽  
Author(s):  
Nobukatsu Nemoto ◽  
Jiro Abe ◽  
Fusae Miyata ◽  
Yasuo Shirai ◽  
Yu Nagase
Keyword(s):  
Second Order ◽  
Optical Material ◽  
Polymer Backbone ◽  
New Class ◽  
Non Linear ◽  
Linear Optical ◽  
Covalently Bound

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
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