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Dergiler / Organic Communications / 2022 / Cilt: 15 - Sayı: 1

Structural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthrene

Osman ÇAKMAK
Cem Cüneyt ERSANLI
KIYMET BERKİL AKAR
Nursel KARAOĞLAN
Sayfa
59–70
DOI
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Additionally, molecular electrostatic potential (MEP), chemical activity parameters, Fukui function (FF) analysis of compound (2) have been investigated.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Bromination of 9-bromophenanthrene with one equivalent of bromine resulted in formation of dibromophenantrene isomers.
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Temel Bulgular & Veri:Only 3,9-dibromophenanthrene (2) has been isolated from the mixture and characterized by NMR and X-ray diffraction techniques.
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Sonuç & Katkı:Additionally, molecular electrostatic potential (MEP), chemical activity parameters, Fukui function (FF) analysis of compound (2) have been investigated.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Alan Parametreleri

Özet

Bromination of 9-bromophenanthrene with one equivalent of bromine resulted in formation of dibromophenantrene isomers. Only 3,9-dibromophenanthrene (2) has been isolated from the mixture and characterized by NMR and X-ray diffraction techniques. Solid state crystal structure of dibromide 2 have been established by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses were used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT-B3LYP) methods with the 6-311G (d,p) basis set and geometric parameters have been compared with the experimental data. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, Fukui function (FF) analysis of compound (2) have been investigated.

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Bu Makaleye Atıf Yap

ÇAKMAK, O., ERSANLI, C. C., AKAR, K. B., KARAOĞLAN, N. (2022). Structural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthrene. Organic Communications, Cilt: 15 - Sayı: 1, 59–70. https://ajindex.com/articles/417560

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Kaynakça (13)

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