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Year 2021, Volume: 5 Issue: 2, 24 - 34, 15.12.2021

Mohammed Bouachrıne Ahmed Azaıd Tayeb Abram Rchid Kacimi Marzouk Raftanı Abdelouahid Sbai Tahar Lakhlıfı

https://doi.org/10.33435/tcandtc.926405
Cited By: 2

Abstract

References

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DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene

Year 2021, Volume: 5 Issue: 2, 24 - 34, 15.12.2021

Mohammed Bouachrıne Ahmed Azaıd Tayeb Abram Rchid Kacimi Marzouk Raftanı Abdelouahid Sbai Tahar Lakhlıfı

https://doi.org/10.33435/tcandtc.926405
Cited By: 2

Abstract

In this paper, we present a theoretical analysis of the molecular structure of a conjugated molecule TTPA-TTF at the DFT level using the B3LYP method and the 6-31G (d) basis set. The TTPA-TTF mole-cule presented a twisted configuration, which gave it good solubility in different organic solvents. The Partial atomic charge, molecular electrostatic potential (MEP) map, and global reactivity descriptors highlight the reactive sites of the molecule with the possible prediction of its reactivity. Moreover, a clear image of the intra- and intermolecular interactions illustrates hyperconjugative interactions based on the charge delocalization that emerges from the natural bond orbital analysis. The non-linear optical proper-ties of the TTPA-TTF molecule can also be calculated by determining their first hyperpolarizabilities. The time-dependent density theory method TD-DFT-B3LYP 6-31G (d) was used for the study of absorption. The obtained results show a broad spectrum in the visible range favorable to harvest solar light.

Keywords

Tetrathiafulvalene Triphenylamine DFT TD-DFT NLO NBO and APT

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There are 83 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Article
Authors

Mohammed Bouachrıne 0000-0002-8901-047X

Ahmed Azaıd 0000-0002-8741-098X

Tayeb Abram 0000-0002-0450-0753

Rchid Kacimi 0000-0002-2295-1857

Marzouk Raftanı 0000-0001-7387-1948

Abdelouahid Sbai 0000-0002-7140-9853

Tahar Lakhlıfı 0000-0001-6707-9057

Publication Date December 15, 2021
Submission Date April 22, 2021
Published in Issue Year 2021 Volume: 5 Issue: 2

Cite

APA Bouachrıne, M., Azaıd, A., Abram, T., Kacimi, R., et al. (2021). DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene. Turkish Computational and Theoretical Chemistry, 5(2), 24-34. https://doi.org/10.33435/tcandtc.926405
AMA Bouachrıne M, Azaıd A, Abram T, Kacimi R, Raftanı M, Sbai A, Lakhlıfı T. DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene. Turkish Comp Theo Chem (TC&TC). December 2021;5(2):24-34. doi:10.33435/tcandtc.926405
Chicago Bouachrıne, Mohammed, Ahmed Azaıd, Tayeb Abram, Rchid Kacimi, Marzouk Raftanı, Abdelouahid Sbai, and Tahar Lakhlıfı. “DFT/TDDFT Studies of the Structural, Electronic, NBO and Non-Linear Optical Proper-Ties of Triphenylamine Functionalized Tetrathiafulvalene”. Turkish Computational and Theoretical Chemistry 5, no. 2 (December 2021): 24-34. https://doi.org/10.33435/tcandtc.926405.
EndNote Bouachrıne M, Azaıd A, Abram T, Kacimi R, Raftanı M, Sbai A, Lakhlıfı T (December 1, 2021) DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene. Turkish Computational and Theoretical Chemistry 5 2 24–34.
IEEE M. Bouachrıne, “DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene”, Turkish Comp Theo Chem (TC&TC), vol. 5, no. 2, pp. 24–34, 2021, doi: 10.33435/tcandtc.926405.
ISNAD Bouachrıne, Mohammed et al. “DFT/TDDFT Studies of the Structural, Electronic, NBO and Non-Linear Optical Proper-Ties of Triphenylamine Functionalized Tetrathiafulvalene”. Turkish Computational and Theoretical Chemistry 5/2 (December 2021), 24-34. https://doi.org/10.33435/tcandtc.926405.
JAMA Bouachrıne M, Azaıd A, Abram T, Kacimi R, Raftanı M, Sbai A, Lakhlıfı T. DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene. Turkish Comp Theo Chem (TC&TC). 2021;5:24–34.
MLA Bouachrıne, Mohammed et al. “DFT/TDDFT Studies of the Structural, Electronic, NBO and Non-Linear Optical Proper-Ties of Triphenylamine Functionalized Tetrathiafulvalene”. Turkish Computational and Theoretical Chemistry, vol. 5, no. 2, 2021, pp. 24-34, doi:10.33435/tcandtc.926405.
Vancouver Bouachrıne M, Azaıd A, Abram T, Kacimi R, Raftanı M, Sbai A, Lakhlıfı T. DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene. Turkish Comp Theo Chem (TC&TC). 2021;5(2):24-3.

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Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)