A novel Pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [Co(NO3)2].6H2O has been obtained by the reaction of Pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. The structures of [Co(pydc)(Phen)(H2O)](pydcH2).4H2O receptors, and their complexes were optimized using DFT method at the B3LYP/3-21G** level. The highest occupied molecular o...

Abstract Pure-organic red exciplex emitters are far from satisfactory in terms of quantity and efficiency. The narrow lowest unoccupied molecular orbital (LUMO) energy levels range reported acceptors together with the intrinsic exciton non-radiative decay dominant factors restricting progress exciplexes. Herein, two acceptor molecules operating at unique LUMO -3.51 -3.56 eV, namely 4-(6-([1, 1’...

The conducting polymers (CPs) are the important materials due to their large surface area, high thermal stability, good conductivity, easy shape, process and properties can be tuned by modifying structures or processing. Few have emerged as potential candidate for determination of a few anti-cancer drugs. In present study, sensing ability Poly-pyrrole (poly-py) has been investigated with withou...

AIDS is a pandemic responsible for more than 35 million deaths. The emergence of resistant mutations due to drug use is the biggest cause of treatment failure. Marine organisms are sources of different molecules, some of which offer promising HIV-1 reverse transcriptase (RT) inhibitory activity, such as the diterpenes dolabelladienotriol (THD, IC50 = 16.5 µM), (6R)-6-hydroxydichotoma-3,14-diene...

The insertion of phenyl acetylenes at the reactive positions indeno[1,2- b ]fluorene leads to tune its optoelectronic and magnetic properties. Furthermore, single-molecule conductance has been investigated for first time.

We present a systematic study of the structures and the electronic and magnetic properties of 13-atom Ag−Au nanoalloys, using spin-polarized ab initio calculations based on density functional theory. To this end, we use all possible chemical configurations of four different initial symmetries as starting structures: icosahedra, decahedra, cuboctahedra, and the buckled biplanar (BBP) cluster. Mi...

OBJECTIVE To measure the toxicity of phenol, aniline, and their derivatives to algae and to assess, model, and predict the toxicity using quantitative structure-activity relationship (QSAR) method. METHODS Oxygen production was used as the response endpoint for assessing the toxic effects of chemicals on algal photosynthesis. The energy of the lowest unoccupied molecular orbital (E(LUMO)) and...

We propose a third-order time-dependent perturbation theory approach to describe the chemical surfaceenhanced Raman spectroscopy of molecules interacting with two-dimensional (2D) surfaces such as an ideal 2D metal and graphene, which are both 2D metallic monolayers. A detailed analysis is performed for all the possible scattering processes involving both electrons and holes and considering the...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si an...

Electrical sensitivity of a Boron Nitride Nano Sheet (BNNS) to phosphine (PH3) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The adsorption energy (Ead) of phosphine on the surface of the pristine Nanosheet is about -678.96×1019eV. Pristine BNNS is a suitable adsorbent for phosphine and can be u...