Journal ArticleDOI
A DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications
Rajadurai Vijay Solomon,Rajangam Jagadeesan,Swaminathan Angeline Vedha,Ponnambalam Venuvanalingam +3 more
TLDR
In this paper, Bithiophene azo derivatives (BTAs) containing thiazole moiety have been reported recently, and seven of them along with five new candidates have been tested for optoelectronic properties using DFT/TDDFT computations.About:
This article is published in Dyes and Pigments.The article was published on 2014-01-01. It has received 54 citations till now. The article focuses on the topics: HOMO/LUMO.read more
Citations
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Fundamentals in the chemistry of cyanine dyes: A review
TL;DR: In this review paper, some of the important fundamentals in the chemistry of cyanine dyes were explained, including topics like structure and resonance forms of cyanina dyes, naturally occurring cyanineDyes, different classes of cyanin dyes and formation mechanisms.
Journal ArticleDOI
Gold(III) complex from pyrimidine and morpholine analogue Schiff base ligand: Synthesis, characterization, DFT, TDDFT, catalytic, anticancer, molecular modeling with DNA and BSA and DNA binding studies
Murugesan Sankarganesh,Jeyaraj Dhaveethu Raja,Nagaraj Revathi,Rajadurai Vijay Solomon,Raju Senthil Kumar +4 more
TL;DR: The results reveal that Au(III) complex shows greater binding ability towards DNA and BSA than the ligand, and based on the least toxic activity of complex has been further discovered by in vivo anticancer study using Ehrlich Ascites Carcinoma (EAC) tumor bearing Swiss albino mice.
Journal ArticleDOI
The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications – A DFT/TDDFT study
TL;DR: Light is thrown on the role of π-linkers in the photophysical properties of TPA derivatives and provides useful clues in designing new molecules for optoelectronic applications.
Journal ArticleDOI
New bio-sensitive and biologically active single crystal of pyrimidine scaffold ligand and its gold and platinum complexes: DFT, antimicrobial, antioxidant, DNA interaction, molecular docking with DNA/BSA and anticancer studies.
Murugesan Sankarganesh,Jeyaraj Dhaveethu Raja,Karunganathan Sakthikumar,Rajadurai Vijay Solomon,Jegathalaprathaban Rajesh,Shanmuganarayanan Athimoolam,Vijayaparthasarathi Vijayakumar +6 more
TL;DR: Prepared complexes (1 and 2) have significant cytotoxic effect against tumor cell lines and are suggested to possess good radical scavenging activity against diverse free radicals.
Journal ArticleDOI
Platinum complex with pyrimidine- and morpholine-based ligand: synthesis, spectroscopic, DFT, TDDFT, catalytic reduction, in vitro anticancer, antioxidant, antimicrobial, DNA binding and molecular modeling studies.
TL;DR: Results proved that ligand and platinum bind to CT-DNA by intercalative binding mode by probing their ability to bind to calf thymus DNA with UV-Visible, fluorescence, viscometric measurements and cyclic voltammetric techniques.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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