relation: http://acta.bibl.u-szeged.hu/85716/
title: Ab initio and DFT calculation on 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine
creator:  Tudoran Marina Alexandra
creator:  Taranu Bogdan-Ovidiu
subject: 01. Természettudományok
subject: 01.04. Kémiai tudományok
description: The integration of computational chemistry with experimental analysis is becoming an increasingly prevalent approach in the chemical sciences. This path offers insights into molecular structures and chemical reaction mechanisms that cannot be discerned through observation alone. In light of these considerations, the present study employs quantum mechanical calculations to investigate the 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza21H,23H-porphine. Ab initio and DFT calculations, performed using Gaussian 03 software, were employed to predict the optimized geometrical parameters and electronic and thermodynamic properties. The results from this theoretical study would be instrumental in guiding the development of novel porphyrazines for energy production applications.
publisher: University of Szeged
date: 2024
type: Konferencia vagy workshop anyag
type: NonPeerReviewed
format: part
language: hu
identifier: http://acta.bibl.u-szeged.hu/85716/1/proceedings_of_isaep_2024_216-220.pdf
identifier:    Tudoran Marina Alexandra;  Taranu Bogdan-Ovidiu:   Ab initio and DFT calculation on 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine.   
language: eng