Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes

Synthesis, structural-spectral characterization and density functional theoretical studies of pyridine-4-carbohydrazide bis(4-hydroxynitrobenzene)

Electrochemical properties and theoretical DFT computations have been carried out for the cationic parts of complexes of ionic liquid-based phosphinite, (1A-3A). The effects of the chemical structures of cationic parts of three complexes were examined in relation to the variable property of electron-donating ligands for ruthenium and iridium complexes were determined. Their potential energy surfaces in the ground state, electronic densities, and also frontier orbitals HOMO and LUMO have been obtained via DFT calculations.

/pdf/dft-investigation-of-transtion-metals-arene-compounds-with-ppu1b9x8.pdf

Dft investigation of transtion metals arene compounds with functionalized ionic liquid

Transition Metals of Arene Derivatives with Functionalized Ionic Liquid: DFT Investigation, Biological Applications and Electrochemical Behavior of Complexes

Single crystal X-ray diffraction, spectral characterization, evaluation of electronic and chemical reactivity of tert-butylammonium N-acetylglycinate monohydrate - A DFT study

K. Senthilkumar

Papers

Single crystal X-ray diffraction, spectral characterization, evaluation of electronic and chemical reactivity of tert-butylammonium N-acetylglycinate monohydrate - A DFT study