Çiğdem ALBAYRAK KAŞTAŞ, Zeynep DEMİRCİOĞLU, Nur BEKTAŞ, Orhan BÜYÜKGÜNGÖR

(E)-4-brom-5-metoksi-2-((o-tolilimino)metil)fenol Bileşiğinin X-ışını ve YFK ile İncelenmesi

E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl)phenol bileşiği deneysel ve kuramsal yöntemlerle incelenmiştir. Bileşiğin moleküler yapısı X-ışını kırınım yöntemiyle aydınlatılmıştır. Tüm kuramsal hesaplamalarda Yoğunluk Fonksiyonel Kuramı (YFK) Becke tipi 3-parametreli (B3LYP)/6-31G(d,p) baz seti ile hesaplanmıştır. X-ışını kırınımı sonuçları yapının enol-imin formda olduğunu öngörmüştür. Moleküler ve geometrik özellikler ise hem enol-imin hem de keto-amin formunda incelenmiştir. Hiperkonjuge etkişimi, yük delokalizasyonu ve hidrojen bağından kaynaklı molekül kararlılığı doğal bağ analizi (NBO) ile incelenmiştir. Mulliken popülasyon analizi ve doğal popülasyon analizi hesaplanmıştır. Bunlara ilave olarak Fukui fonksiyon analizi ve yük yardımıyla nükleofilik indisler orbital yük hesaplama methodu (NPA) kullanılarak incelenmiştir. Ayrıca Moleküler Elektrostatik Potansiyel haritası (MEP) ve ikinci dereceden lineer olmayan optik özellikler (NLO) hesaplanarak tartışılmıştır.

X-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol Compound

(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.

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