33 research outputs found
Molecular structure and vibrational spectra of 2, 4, 6 -trimethylbenzene sulphonyl chloride (FTIR & Raman) by quantum chemical calculations
No full text589-598The 2, 4, 6-trimethylbenzene sulphonyl chloride was characterized using IR and Raman spectral data. The molecular electrostatic potential surface of the 2,4,6-trimethylbenzene sulphonyl chloride (TMBS) has been visualized in electropositive potential in the region of the CH3+ group and most electronegative potential in the two oxygen atom has strong binding group. The HOMO and LUMO energies and electronic charge transfer confirms that local reactivity and global reactivity descriptors. The rate constant of 2, 4, 6-trimethylbenzene sulphonyl chloride shows strong temperature dependence. Molecular electrostatic potential (MEP) were also calculated for identification. Temperature dependence of various thermodynamic properties like (Cºp,m, Sºm and (Hºm) is increase with increase in temperature for the structure
Synthesis, characterization and theoretical properties of coumarin NLO single crystal by DFT method
No full textA DFT Analysis of the Molecular Structures and Vibrational Spectra of 1,3,5-Tribromo-2,4,6-Trifluoro-Benzene
No full textChronomodulated drug delivery systems for the treatment of hypertension: An overview
No full textThis review paper aims to provide an overview of chronomodulated drug delivery systems for the treatment of hypertension. Hypertension is a chronic medical condition that affects millions of people worldwide, and effective treatment is crucial to prevent complications such as heart disease and stroke. Chronomodulated drug delivery utilises the concept of circadian rhythms to optimise drug efficacy and minimise side effects. The paper examines various chronomodulated drug delivery approaches, including pulsatile, delayed-release, and chronopharmaceutical systems, highlighting their advantages and limitations. Furthermore, the potential future developments in this field are discussed, emphasising the importance of personalised medicine and the integration of wearable technology for real-time monitoring and drug administration. Overall, this review provides valuable insights into the potential of chronomodulated drug delivery systems for improving patient outcomes and minimising side effects. By utilising chronomodulated drug delivery approaches, healthcare professionals can ensure that medications are released at specific times when they are most effective, thereby maximising their therapeutic benefits. Pulsatile drug delivery systems, for example, can mimic the body's natural circadian rhythm, allowing for targeted drug release during periods of peak efficacy. Delayed-release systems, on the other hand, can help reduce side effects by delivering drugs to specific regions of the gastrointestinal tract where they are better tolerated
Significance of HOMO and LUMO studies on dye doped glycene lithium sulphate (GLS) crystals for non-linear optical applications
No full text196-204The ideal material that could have potential applications in non-linear optical (NLO) devices should possess the combination of large non-linear figure of merit for frequency conversion, high laser damage threshold, fast optical response time, wide phase matchable angle, architectural flexibility for molecular design and morphology, optical transparency and high mechanical strength. The stability of glycene lithium sulphate (GLS) single crystal has been improved by doping organic dyes. The structural, chemical, optical, mechanical and non-linear optical properties of the dye doped crystals have been analyzed with the characterization studies such as powder XRD, FT-IR, UV-Visible and SHG measurements, respectively. NMR, HOMO and LUMO energies have been performed by time dependent density functional theory (TD-DFT) approach. The Mulliken charge analysis indicates that the sulphur atoms of the benzene ring and the OH group attached to the ring are the main reactive centers of glycene lithium sulphate. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for glycene lithium sulphate have also been determined
<i>cis</i>-Bromidobis(ethylene-1,2-diamine)(methylamine)cobalt(III) dibromide
No full textIn the title compound, [CoBr(CH5N)(C2H8N2)2]Br2, the cobalt(III) ion has a distorted octahedral coordination environment and is ligated by four N atoms in the equatorial plane, with an additional N atom and a Br− ion occupying the axial positions. In the crystal, the complex cation and the two counter-anions are linked via N—H...Br and C—H...Br hydrogen bonds, forming a supramolecular framework.</jats:p
cis-Bromidobis(ethylene-1,2-diamine)(2-methylpropan-1-amine)cobalt(III) dibromide
No full textIn the title compound, [CoBr(C2H8N2)2(C4H11N)]Br2, the cobalt(III) ion has a distorted octahedral coordination environment and is ligated by three N atoms and a bromine ion in the equatorial plane, and by two N atoms occupying the axial positions. In the crystal, the complex cation and the two Br− counter-anions are linked by N—H...Br hydrogen bonds, forming a supramolecular framework
cis-Bromido(n-butylamine-κN)bis(ethene-1,2-diamine-κ2N,N′)cobalt(III) dibromide
No full textIn the title compound, [CoBr(C2H8N2)2(C4H11N)]Br2, the cobalt(III) ion has a distorted octahedral coordination environment and is surrounded by four N atoms in the equatorial plane made up of three N atoms from the two ethylenediamine ligands and the remaining N from the n-butyl substituent, with the other N atom from the ethylenediamine ligand and the Br atom occupying the axial positions. In the crystal, the complex cation and the two counter-anions are linked via N—H...Br and C—H...Br hydrogen bonds, forming a three-dimensional network. The crystal studied was refined as a two-component inversion twin
<i>cis</i>-Bromidobis(1,2-diaminoethane-κ<sup>2</sup> <i>N</i>,<i>N</i>′)(ethylamine-κ<i>N</i>)cobalt(III) dibromide
No full textIn the title complex, [CoBr(C2H7N)(C2H8N2)2]Br2, the CoIII centre has a distorted octahedral coordination environment, and is surrounded by four N atoms in the equatorial plane, with an additional N atom and the Br atom occupying the axial positions. The complex is isostructural with the Cl compound for which the X-ray structure has also been reported [Anbalagan, Mahalakshmi & Ganeshraja (2011). J. Mol. Struct. 1005, 45–52]. In the crystal, the complex cation and the two counter-anions are linked via N—H...Br hydrogen bonds, forming a three-dimensional network.</jats:p
cis-Bromidobis(ethylene-1,2-diamine)(methylamine)cobalt(III) dibromide
No full textIn the title compound, [CoBr(CH5N)(C2H8N2)2]Br2, the cobalt(III) ion has a distorted octahedral coordination environment and is ligated by four N atoms in the equatorial plane, with an additional N atom and a Br− ion occupying the axial positions. In the crystal, the complex cation and the two counter-anions are linked via N—H...Br and C—H...Br hydrogen bonds, forming a supramolecular framework
