scholarly journals Theoretical Investigation of Non-Linear Optical (NLO) Properties and UV-Visible Spectra of N-(3, 5-dichlorobenzylidene)aniline and N-(3, 5- dichlorobenzylidene)4-nitroaniline

2018 ◽  
Vol 66 (2) ◽  
pp. 139-143
Author(s):  
Md Saiful Islam ◽  
Nusrat Mousume ◽  
M Mufazzal Hossain ◽  
Mohammed A Aziz ◽  
M Saiful Islam
Keyword(s):  
Visible Region ◽  
Basis Set ◽  
Geometrical Parameters ◽  
Compound A ◽  
Hartree Fock ◽  
Visible Spectra ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Uv Visible ◽  
Linear Optical

The non-linear optical properties of two Schiff bases, N-(3,5-dichlorobenzylidene)aniline (A) and N-(3,5- dichlorobenzylidene)4-nitroaniline (B) have been studied by ab initio Hartree-Fock method using 6-311G (d,p) basis set. In this study, we report the dipole moment (μ), polarizability ( ) and hyperpolarizability (ß) of both compounds. The hyperpolarizability (ß) value of B is much greater than that of the compound A as it is expected because of the strong intramolecular charge-transfer interaction. The geometrical parameters of the optimized structure of both A and B are reported here and compared with the available experimental data of the relevant compounds. We also calculated the λmax values of compounds A and B. The UV-visible spectra show that both compounds are transparent in the visible region (> 400 nm), implying non-zero microscopic hyperpolarizability. All calculations have been performed using GAUSSIAN09 programme. Dhaka Univ. J. Sci. 66(2): 139-143, 2018 (July)

Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

2015 ◽  
Vol 28 (6) ◽  
pp. 418-422 ◽  
Author(s):  
Asif Mahmood ◽  
Salah Ud-Din Khan ◽  
Usman Ali Rana ◽  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Mudassir Hussain Tahir ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Nlo Properties ◽  
Visible Spectra ◽  
Non Linear ◽  
Uv Visible ◽  
Linear Optical

scholarly journals NBO, chemical reactivity, thermodynamic properties and hyperpolarizability analysis of aristolochic acid II

BIBECHANA ◽  
2016 ◽  
Vol 14 ◽  
pp. 86-97 ◽  
Author(s):  
Bhawani Dutt Joshi
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Medicinal Uses ◽  
Fukui Functions ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Alkaloids are a group of naturally occurring chemical compounds and show immense potential of medicinal uses in traditional systems. In this work, a computational study on an alkaloid aristolochc acidid II (AA II) is presented using density functional theory, B3LYP functional employing 6-311G (d,p) basis set. Natural bond orbital analysis has been carried out to investigate the various conjugative and hyperconjugative interactions within the molecule and their second-order stabilisation energy (E(2)). The local nucleophilic reactivity descriptors such as Fukui functions (f+k, f-k), local softness (s+k, s-k) and electrophilicity indices (ω+k,ω-k) analyses have been carried out to determine the reactive sites within the molecule. The non-linear optical properties have been calculated using the same basis set. The calculated value of the first order hyperpolarisability (β0), suggests that the investigated molecule is an attractive object in future for non-linear optical properties.

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.

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical
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