Yıl 2019, Cilt 2 , Sayı 2, Sayfalar 77 - 86 2019-12-16

Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol

Dyari MAMAND [1]


Quantum computational is a significant method to explain and investigation the electronic construction (ground state basically) of many-body systems, in particular atoms, molecules, and the condensed phases. by utilizing the functional can describe characteristics of a many-electron scheme. At this study quantum, computational measurements are applied by used density functional theory (B3LYP) and Hartree-Fock approximation including 6-311G basis sets the identical sequences are analyzed. The interchange of the composition of nitrophenol due to the consequent replacements of NO2 is examined.  A study on the electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated HOMO and LUMO energies. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed.  The thermodynamic properties (thermal energy, heat capacity and entropy) of the title compound are calculated and are interpreted with phenol.

2, 4
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Birincil Dil en
Bölüm Makaleler
Yazarlar

Orcid: 1234-5678-9012-3456
Yazar: Dyari MAMAND (Sorumlu Yazar)
Ülke: Iraq


Tarihler

Başvuru Tarihi : 12 Kasım 2019
Kabul Tarihi : 6 Aralık 2019
Yayımlanma Tarihi : 16 Aralık 2019

Bibtex @araştırma makalesi { jphcfum645745, journal = {Journal of Physical Chemistry and Functional Materials}, issn = {2651-3080}, eissn = {2651-3080}, address = {}, publisher = {Niyazi BULUT}, year = {2019}, volume = {2}, pages = {77 - 86}, doi = {}, title = {Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol}, key = {cite}, author = {Mamand, Dyari} }
APA Mamand, D . (2019). Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol . Journal of Physical Chemistry and Functional Materials , 2 (2) , 77-86 . Retrieved from https://dergipark.org.tr/tr/pub/jphcfum/issue/50562/645745
MLA Mamand, D . "Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol" . Journal of Physical Chemistry and Functional Materials 2 (2019 ): 77-86 <https://dergipark.org.tr/tr/pub/jphcfum/issue/50562/645745>
Chicago Mamand, D . "Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol". Journal of Physical Chemistry and Functional Materials 2 (2019 ): 77-86
RIS TY - JOUR T1 - Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol AU - Dyari Mamand Y1 - 2019 PY - 2019 N1 - DO - T2 - Journal of Physical Chemistry and Functional Materials JF - Journal JO - JOR SP - 77 EP - 86 VL - 2 IS - 2 SN - 2651-3080-2651-3080 M3 - UR - Y2 - 2019 ER -
EndNote %0 Journal of Physical Chemistry and Functional Materials Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol %A Dyari Mamand %T Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol %D 2019 %J Journal of Physical Chemistry and Functional Materials %P 2651-3080-2651-3080 %V 2 %N 2 %R %U
ISNAD Mamand, Dyari . "Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol". Journal of Physical Chemistry and Functional Materials 2 / 2 (Aralık 2019): 77-86 .
AMA Mamand D . Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials. 2019; 2(2): 77-86.
Vancouver Mamand D . Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol. Journal of Physical Chemistry and Functional Materials. 2019; 2(2): 77-86.