Quantum computational study of non-linear optical properties of some phenanthrene derivatives

2019 ◽  
Vol 222 ◽  
pp. 117133
Author(s):  
Behnaz Saed ◽  
Hassan Sabzyan
Keyword(s):  
Optical Properties ◽  
Computational Study ◽  
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.

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.

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

Synthesis of pyrazole anchored three-coordinated organoboranes and their application in the detection of picric acid

2021 ◽  
Author(s):  
Shreenibasa Sa ◽  
Vanga Mukundam ◽  
Anupa Kumari ◽  
Ritwick Das ◽  
Krishnan Venkatasubbaiah
Keyword(s):  
Optical Properties ◽  
Picric Acid ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Three-coordinated organoboron fluorophores bearing 3,5-diphenyl pyrazoles have been synthesized and studied their optical and non-linear optical properties to detect picric acid.

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