TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety

Shimaa Abdel Halim Hussien

doi:doi:10.11648/j.ijctc.20190701.19

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TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety

Shimaa Abdel Halim Hussien

Published in International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)

Received: 28 January 2019 Accepted: 21 March 2019 Published: 17 May 2019

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Abstract

The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both Acetone (as polar solvent) and Xylene (as non-polar solvent). The observed vertical electronic transitions assignments are facilitated via time-dependent density functional theory TD-DFT. Solvent dependence of the band maxima (λ_max) and intensities of the observed spectra are explained in terms of blue and red shifts. Electronic configurations contributing to each excited state are identified and the relevant MOs are characterized. The natural bond orbital (NBO) analysis were discussed in terms of the extent of delocalization, intermolecular charge transfer and second order perturbation interactions between donor and acceptor MOs. The Coulomb-attenuating method (CAM-B3LYP) and Corrected Linear Response Polarizable Continuum Model (CLR) PCM studied for theoretically obtaining the electronic absorption spectra in gas phase, Acetone and Xylene, respectively, indicate a good agreement with the observed spectra. The calculated nonlinear optical parameters (NLO); polarizibilty (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The HOMO-LUMO energy gap helped in analyzing the chemical reactivity, hardness, softness, chemical potential and electro negativity. 3D-plots of the molecular electrostatic potential (MEP) for the studied compounds are investigated and analyzed showing the distribution of electronic density of orbital's describing the electrophilic and nucleophilic sites of the selected molecules.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 1)
DOI	10.11648/j.ijctc.20190701.19
Page(s)	65-86
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2019. Published by Science Publishing Group

Keywords

UV Spectra, TD-DFT, Solvent and Substituent Effects, NBO and NLO Analysis

References

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Shimaa Abdel Halim Hussien. (2019). TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety. International Journal of Computational and Theoretical Chemistry, 7(1), 65-86. https://doi.org/10.11648/j.ijctc.20190701.19

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Shimaa Abdel Halim Hussien. TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety. Int. J. Comput. Theor. Chem. 2019, 7(1), 65-86. doi: 10.11648/j.ijctc.20190701.19

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Shimaa Abdel Halim Hussien. TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety. Int J Comput Theor Chem. 2019;7(1):65-86. doi: 10.11648/j.ijctc.20190701.19

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@article{10.11648/j.ijctc.20190701.19,
  author = {Shimaa Abdel Halim Hussien},
  title = {TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {7},
  number = {1},
  pages = {65-86},
  doi = {10.11648/j.ijctc.20190701.19},
  url = {https://doi.org/10.11648/j.ijctc.20190701.19},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20190701.19},
  abstract = {The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both Acetone (as polar solvent) and Xylene (as non-polar solvent). The observed vertical electronic transitions assignments are facilitated via time-dependent density functional theory TD-DFT. Solvent dependence of the band maxima (λmax) and intensities of the observed spectra are explained in terms of blue and red shifts. Electronic configurations contributing to each excited state are identified and the relevant MOs are characterized. The natural bond orbital (NBO) analysis were discussed in terms of the extent of delocalization, intermolecular charge transfer and second order perturbation interactions between donor and acceptor MOs. The Coulomb-attenuating method (CAM-B3LYP) and Corrected Linear Response Polarizable Continuum Model (CLR) PCM studied for theoretically obtaining the electronic absorption spectra in gas phase, Acetone and Xylene, respectively, indicate a good agreement with the observed spectra. The calculated nonlinear optical parameters (NLO); polarizibilty (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The HOMO-LUMO energy gap helped in analyzing the chemical reactivity, hardness, softness, chemical potential and electro negativity. 3D-plots of the molecular electrostatic potential (MEP) for the studied compounds are investigated and analyzed showing the distribution of electronic density of orbital's describing the electrophilic and nucleophilic sites of the selected molecules.},
 year = {2019}
}

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TY  - JOUR
T1  - TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety
AU  - Shimaa Abdel Halim Hussien
Y1  - 2019/05/17
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190701.19
DO  - 10.11648/j.ijctc.20190701.19
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 65
EP  - 86
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20190701.19
AB  - The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both Acetone (as polar solvent) and Xylene (as non-polar solvent). The observed vertical electronic transitions assignments are facilitated via time-dependent density functional theory TD-DFT. Solvent dependence of the band maxima (λmax) and intensities of the observed spectra are explained in terms of blue and red shifts. Electronic configurations contributing to each excited state are identified and the relevant MOs are characterized. The natural bond orbital (NBO) analysis were discussed in terms of the extent of delocalization, intermolecular charge transfer and second order perturbation interactions between donor and acceptor MOs. The Coulomb-attenuating method (CAM-B3LYP) and Corrected Linear Response Polarizable Continuum Model (CLR) PCM studied for theoretically obtaining the electronic absorption spectra in gas phase, Acetone and Xylene, respectively, indicate a good agreement with the observed spectra. The calculated nonlinear optical parameters (NLO); polarizibilty (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The HOMO-LUMO energy gap helped in analyzing the chemical reactivity, hardness, softness, chemical potential and electro negativity. 3D-plots of the molecular electrostatic potential (MEP) for the studied compounds are investigated and analyzed showing the distribution of electronic density of orbital's describing the electrophilic and nucleophilic sites of the selected molecules.
VL  - 7
IS  - 1
ER  -

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Shimaa Abdel Halim Hussien

Department of Chemistry, Faculty of Education, Ain Shams University, Cairo, Egypt

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Shimaa Abdel Halim Hussien. (2019). TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety. International Journal of Computational and Theoretical Chemistry, 7(1), 65-86. https://doi.org/10.11648/j.ijctc.20190701.19

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Shimaa Abdel Halim Hussien. TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety. Int. J. Comput. Theor. Chem. 2019, 7(1), 65-86. doi: 10.11648/j.ijctc.20190701.19

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AMA Style

Shimaa Abdel Halim Hussien. TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety. Int J Comput Theor Chem. 2019;7(1):65-86. doi: 10.11648/j.ijctc.20190701.19

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@article{10.11648/j.ijctc.20190701.19,
  author = {Shimaa Abdel Halim Hussien},
  title = {TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {7},
  number = {1},
  pages = {65-86},
  doi = {10.11648/j.ijctc.20190701.19},
  url = {https://doi.org/10.11648/j.ijctc.20190701.19},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20190701.19},
  abstract = {The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both Acetone (as polar solvent) and Xylene (as non-polar solvent). The observed vertical electronic transitions assignments are facilitated via time-dependent density functional theory TD-DFT. Solvent dependence of the band maxima (λmax) and intensities of the observed spectra are explained in terms of blue and red shifts. Electronic configurations contributing to each excited state are identified and the relevant MOs are characterized. The natural bond orbital (NBO) analysis were discussed in terms of the extent of delocalization, intermolecular charge transfer and second order perturbation interactions between donor and acceptor MOs. The Coulomb-attenuating method (CAM-B3LYP) and Corrected Linear Response Polarizable Continuum Model (CLR) PCM studied for theoretically obtaining the electronic absorption spectra in gas phase, Acetone and Xylene, respectively, indicate a good agreement with the observed spectra. The calculated nonlinear optical parameters (NLO); polarizibilty (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The HOMO-LUMO energy gap helped in analyzing the chemical reactivity, hardness, softness, chemical potential and electro negativity. 3D-plots of the molecular electrostatic potential (MEP) for the studied compounds are investigated and analyzed showing the distribution of electronic density of orbital's describing the electrophilic and nucleophilic sites of the selected molecules.},
 year = {2019}
}

Copy | Download

TY  - JOUR
T1  - TD-DFT Calculations, NBO, NLO Analysis and Electronic Absorption Spectra of Some Novel Thiazolo[3,2-a]Pyridine Derivatives Bearing Anthracenyl Moiety
AU  - Shimaa Abdel Halim Hussien
Y1  - 2019/05/17
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190701.19
DO  - 10.11648/j.ijctc.20190701.19
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 65
EP  - 86
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20190701.19
AB  - The electronic structure and spectra of the studied compounds 1–4 are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–4 are non-planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both Acetone (as polar solvent) and Xylene (as non-polar solvent). The observed vertical electronic transitions assignments are facilitated via time-dependent density functional theory TD-DFT. Solvent dependence of the band maxima (λmax) and intensities of the observed spectra are explained in terms of blue and red shifts. Electronic configurations contributing to each excited state are identified and the relevant MOs are characterized. The natural bond orbital (NBO) analysis were discussed in terms of the extent of delocalization, intermolecular charge transfer and second order perturbation interactions between donor and acceptor MOs. The Coulomb-attenuating method (CAM-B3LYP) and Corrected Linear Response Polarizable Continuum Model (CLR) PCM studied for theoretically obtaining the electronic absorption spectra in gas phase, Acetone and Xylene, respectively, indicate a good agreement with the observed spectra. The calculated nonlinear optical parameters (NLO); polarizibilty (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The HOMO-LUMO energy gap helped in analyzing the chemical reactivity, hardness, softness, chemical potential and electro negativity. 3D-plots of the molecular electrostatic potential (MEP) for the studied compounds are investigated and analyzed showing the distribution of electronic density of orbital's describing the electrophilic and nucleophilic sites of the selected molecules.
VL  - 7
IS  - 1
ER  -

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