X-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol Compound
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Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
(E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl)phenol was investigated by experimental and theoretical methodologies. The solidstate molecular structure was determined by X-ray diffraction method. All theoretical calculations were performed by density functionaltheory (DFT) method by using B3LYP/6-31G(d,p) basis set. The titled compound showed the preference of enol form, as supportedby X-ray diffraction method. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms fortitle compound. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogenbond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis(NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained withorbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are alsoexamined.
Açıklama
Anahtar Kelimeler
Kimya, Analitik, Kimya, Uygulamalı, Kimya, Organik, Kimya, Tıbbi, Kimya, İnorganik ve Nükleer
Kaynak
Karaelmas Fen ve Mühendislik Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
8
Sayı
2
