The Quantum Chemical Calculations of SomeTetrathiapentalene (TTP) Derivatives

Authors

  • Tahar Abbaz Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000
  • Amel Bendjeddou Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000
  • Didier Villemin Laboratory of Molecular and Thio-Organic Chemistry, UMR CNRS 6507, INC3M, FR 3038, Labex EMC3, ensicaen & University of Caen, Caen 14050

DOI:

https://doi.org/10.7439/ijpc.v8i2.4756

Keywords:

ABG, arterial oxygenation, fifth vital sign, hypoxemia, pulse oximetry, non invasive

Abstract

This Letter reports a quantitative study of TTP derivatives (TMES-TTP, C2TET-TTP, C4TET-TTP and BEDT-TTP)1-4 by DFT/B3LYP method and 6-31G(d,p)basis set within Gaussian 09Wprogram package.The optimized geometrical parameters and structures of the title molecules are obtained by DFT method. The global and local reactivity of the studied compounds are also investigated. The energies of important MO , the total electron density and electrostaticpotential of the studied compounds are determined. Natural bond orbital analysis of the compoundshas been performed to indicate the presence of intramolecular charge transfer.The computeddipole moment, polarizability and HOMO-LUMO energy gap were used to predict the nonlinear optical(NLO) properties.

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Published

2018-05-13

Issue

Vol. 8 No. 2 (2018): Feb

Section

Research Articles

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How to Cite

1.
The Quantum Chemical Calculations of SomeTetrathiapentalene (TTP) Derivatives. Int J of Pharm Chem [Internet]. 2018 May 13 [cited 2026 Jan. 3];8(2):07-1. Available from: https://ssjournals.co.in/index.php/ijpc/article/view/4756
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