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Structural, Vibrational, Magnetic and Electronic Characterization of (2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone

Year 2019, , 1036 - 1047, 31.08.2019
https://doi.org/10.18185/erzifbed.549466

Abstract

The analyses
of molecular structure, vibrational wavenumbers, proton and carbon NMR chemical
shifts and electronic properties (UV-Vis., HOMO-LUMO and MEP) of
(2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone (C13H9ClN2O3)
have been studied theoretically. The molecular geometry parameters, vibrational
frequencies, magnetic and electronic properties have been computed by using
DFT/B3LYP with the 6-311++G(d,p) basis set in the ground state to compare the
experimental data obtained from the literature. The assignments of the
vibrational wavenumbers have been performed by potential energy distribution
(PED) analysis by using VEDA 4 software. Additionally, HOMO-LUMO analyses and
molecular electrostatic potential (MEP) surface of
(2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone have been studied to clarify
electronic transitions and interaction sites in the molecule.

References

  • AIST. (2019). SDBSWeb : https://sdbs.db.aist.go.jp (National Institute of Advanced Industrial Science and Technology, 18-02-2019).
  • Anderson, R. J., Bendell, D. J. & Groundwater, P. W. (2004). Organic Spectroscopic Analysis. The Royal Society of Chemistry (RSC) Sunderland, England.
  • Becke, A. D. (1993). Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98, 5648-5652.

(2-amino-5-nitrofenil)-(2-klorofenil)methanon’un Yapısal, Titreşimsel, Magnetik ve Elektronik Karakterizasyonu

Year 2019, , 1036 - 1047, 31.08.2019
https://doi.org/10.18185/erzifbed.549466

Abstract

(2-amino-5-nitrofenil)-(2-klorofenil)methanon’un
(C13H9ClN2O3) moleküler yapı
analizi, titreşim dalga sayıları, NMR kimyasal kaymaları ve elektronik
özellikleri (UV-Vis. (Ultraviyole ve Görünür ışık), HOMO-LUMO (En yüksek dolu moleküler
orbital-En düşük boş moleküler orbital) ve MEP (Moleküler Elektrostatik
Potansiyel)) teorik olarak çalışıldı. Temel haldeki moleküler geometri
parametreleri, titreşim frekansları, magnetik ve elektronik özellikleri
literatürden elde edilen deneysel veriler ile karşılaştırmak için DFT/B3LYP
metodu ile 6-311++G(d,p) baz setinde hesaplandı. Titreşim dalga sayılarının
atamaları VEDA 4 programı kullanılarak potansiyel enerji dağılım analiziyle
(PED) yapıldı. Bunun yanında, (2-amino-5-nitrofenil)-(2-klorofenil)methanon’un
HOMO-LUMO analizleri ve moleküler elektrostatik potansiyel yüzeyi (MEP),
elektronik geçişleri ve moleküldeki etkileşim bölgelerini belirlemek için
çalışıldı.

References

  • AIST. (2019). SDBSWeb : https://sdbs.db.aist.go.jp (National Institute of Advanced Industrial Science and Technology, 18-02-2019).
  • Anderson, R. J., Bendell, D. J. & Groundwater, P. W. (2004). Organic Spectroscopic Analysis. The Royal Society of Chemistry (RSC) Sunderland, England.
  • Becke, A. D. (1993). Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98, 5648-5652.
There are 3 citations in total.

Details

Primary Language Turkish
Subjects Engineering
Journal Section Makaleler
Authors

Nuri Öztürk 0000-0001-8742-0160

Publication Date August 31, 2019
Published in Issue Year 2019

Cite

APA Öztürk, N. (2019). (2-amino-5-nitrofenil)-(2-klorofenil)methanon’un Yapısal, Titreşimsel, Magnetik ve Elektronik Karakterizasyonu. Erzincan University Journal of Science and Technology, 12(2), 1036-1047. https://doi.org/10.18185/erzifbed.549466