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.

2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-chlorobenzenesulfonate

2006 ◽  
Vol 62 (5) ◽  
pp. o1802-o1804 ◽  
Author(s):  
Suchada Chantrapromma ◽  
Boonwasana Jindawong ◽  
Hoong-Kun Fun ◽  
P. S. Patil ◽  
Chatchanok Karalai
Keyword(s):  
Optical Properties ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Compound C ◽  
Non Linear ◽  
Linear Optical Properties ◽  
The Mean ◽  
Linear Optical ◽  
A Chain

The title compound, C19H18NO2 +·C6H4ClO3S−, exhibits non-linear optical properties. The cation is almost planar and the benzene ring of the anion makes dihedral angles of 48.97 (6) and 51.63 (7)° with the mean planes through the quinolinium system and the benzene ring of the cation, respectively. The anions are linked by C—H...O interactions, forming a chain along the a axis, while the cations are stacked along the a axis. The anionic chains and the cationic stacks are alternately arranged.

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 DFT Study of Super Halogen Doped Borophene With Enhanced Nonlinear Optical Properties

2021 ◽  
Author(s):  
Muhammad Ishaq ◽  
Rao Aqil Shehzad ◽  
Khurshid Ayub ◽  
javed iqbal
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
High Capacity ◽  
Lithium Ion ◽  
Vertical Ionization Energy ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Abstract The concern of the present study is to investigate the non-linear optical properties of super halogen doped borophene owing to its broad applications. The first principle study of the material for its non-linear optical properties elaborated its use for electrical and optical applications. The super halogen-based borophene in lithium ion-based batteries and medical appliances have made it one of the most potential materials for optoelectronics. First, hyperpolarizability (βo) of pure and doped B36 is computed and the difference between their values was examined. The vertical ionization energy (VIE) was calculated for pure and doped systems. The interaction energy (Eint) for all combinations was computed. It would be expected to one of the best materials to have high capacity and resistance. For all the calculations and to calculate the HOMO and LUMO energy gap, the density functional theory (DFT) method was used. After observing all the above properties, it was predicted that these combinations are more beneficial and displayed the better nonlinear optical (NLO) for electronic devices.

Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

2015 ◽  
Vol 68 (10) ◽  
pp. 1502 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Saba Jamil ◽  
Asif Mahmood ◽  
Atifa Zafar ◽  
Muhammad Haroon ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Solvent Polarity ◽  
Functional Theory ◽  
Nlo Properties ◽  
Structural Modifications ◽  
Wide Range ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

In this research article, we reported solvent effects on non-linear optical (NLO) properties of 5,5′-disubstituted-2,2′-bipyridine complexes of ruthenium. The polarizability (α) and hyperpolarizability (β) were calculated in the gas phase. Benzene (ϵ (dielectric constant) = 2.3), THF (ϵ = 7.52), dichloromethane (ϵ = 8.93), acetone (ϵ = 21.01), methanol (ϵ = 33.00), and water (ϵ = 80.10) were used by density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation showed that the non-linear optical properties were significantly increased with the increase in solvent polarity. The results of this study also showed that similarly to structural modifications, polarity of the medium may play a significant role in modulating the NLO properties.

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.

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