Open Access. Powered by Scholars. Published by Universities.®

Physical Sciences and Mathematics Commons

Open Access. Powered by Scholars. Published by Universities.®

Chemistry

Michigan Technological University

DFT

Articles 1 - 2 of 2

Full-Text Articles in Physical Sciences and Mathematics

Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton Jun 2024

Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton

Michigan Tech Publications, Part 2

In this study, trivalent metal complexes of the category: [M(L)(H2O)nCly] obtained from the interaction of metal3+ ion salts with organic N, N, O-Schiff base (HL) (where: HL = 4-{(Z)-((2-{(E)-((2-hydroxyphenyl)methylidene)amino}ethyl)imino)methyl}-2-methoxyphenol; n, y = 1 or 2 and M = Ti(III), Fe(III), Ru(III), Cr(III) and Al(III)) were synthesized and characterized viz molar conductance, FT-IR, and UV–Vis spectroscopies, elemental analyses, thermal analyses (TGA and DTA), and UV–Vis spectroscopy, theoretical calculations. A distorted octahedral structure around the metal ions was proposed based on the obtained experimental and calculated data. Thermal examination of the complexes signposts the step-by-step disintegration to give the final decomposition product …


Physicochemical, Spectroscopic Properties, And Diffusion Mechanisms Of Small Hydrocarbon Molecules In Mof-74-Mg/Zn: A Quantum Chemical Investigation, Gemechis Degaga Jan 2018

Physicochemical, Spectroscopic Properties, And Diffusion Mechanisms Of Small Hydrocarbon Molecules In Mof-74-Mg/Zn: A Quantum Chemical Investigation, Gemechis Degaga

Dissertations, Master's Theses and Master's Reports

In petroleum refining industries, the fracturing process allows for the cracking of long-chain hydrocarbons into a mixture of small olefin and paraffin molecules that are then separated via the energetically and monetarily demanding cryogenic distillation process. In an attempt to mitigate both energetic and capital consumptions, selective sorption of light hydrocarbons by tunable sorbents, such as metal-organic frameworks (MOFs), appears to be the most promising alternative for a more efficient gas separation process. MOFs are novel porous materials assembled from inorganic bricks connected by organic linkers. From a crystal engineering stand point, MOFs are advantageous in creating a range …