Structural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthrene
Küçük Resim Yok
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Acg Publications
Erişim Hakkı
info:eu-repo/semantics/openAccess
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.
Açıklama
Anahtar Kelimeler
Bromophenanthrene, DFT, chemical activity, Hirshfeld surface
Kaynak
Organic Communications
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
15
Sayı
1
