EventsThe 22nd International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-22-05671
This submission belongs to the session B. Computational Chemistry of the event The 22nd International Electronic Conference on Synthetic Organic Chemistry
Published date
14 Nov, 2018
Citation
Maria Kneeteman, Carla Maria Ormachea, Cristian Ferretti, Pedro Maximo Mancini, Pablo Noriega, Leandro Gutierrez, Theoretical study of a new diarylic ligand for M²⁺ cations detection. , in Proceedings of The 22nd International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2018, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-22-05671
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Theoretical study of a new diarylic ligand for M2+ cations detection.

Carla Maria Ormachea 1
Cristian Ferretti 1
Pablo Noriega 1
Leandro Gutierrez 1
Pedro Maximo Mancini 1
Maria Kneeteman 2
1. Laboratorio Fester – IQAL (UNL-CONICET) Facultad de Ingeniería Química
2. Laboratorio Fester – IQAL (UNL-CONICET) Facultad de Ingeniería Química, Antigua and Barbuda
Abstract

A novel diarylic ligand developed as chemosensor for the detection of M2+ was studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Geometries of the free-ligand and M2+-ligand complex were optimized at the CAM-B3LYP/631+G(d,p) level of theory in dimethyl sulfoxide using the conductor like polarizable continuum model. The adsorption spectra of these molecules were analyzed and compared with experimental data. The in
Theoretical study of structural, electronics and optical properties for these compounds allowed to understand the chemical changes that occurred in the ligand in the complexation process with the M+2 ion.

Keywords
THEORETICAL STUDY
DFT
M2+ ION.
Manuscript
ECSOC22-DFT-final.pdf
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