Chemical Activity Determination of 4-Ethoxy-3-methoxybenzaldehyde Molecule by Computational Chemical Method

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dc.contributor.authorUzun, Serap
dc.contributor.authorDemircioglu, Zeynep
dc.date.accessioned2025-03-23T18:54:03Z
dc.date.available2025-03-23T18:54:03Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractThe 4-ethoxy-3-methoxybenzaldehyde molecule is of great importance in the synthesis of hetero-ring compounds as well as biological activities. X-ray diffraction analysis is made by Leka and friends and theoretical results are calculated by density funct,onal theory, B3LYP model and 6-311G(d,p) bases set. The geometric parameters obtained as a result of the optimization of the structure were successfully represented by X-ray diffraction method and all theoretical calculations are used by the the same method of DFT/B3LYP/6-311G(d,p). Chemical activity parameters of the optimized structure, molecular electrostatic potential map, Fukui functions and net charge analysis were used to obtain electrophilic and nucleophilic nature of the structure as well as hardness and softness information. Nonlinear optical properties were examined and the tendency of the structure to be an optical material was discussed. In addition, the interactions of DNA bases adenine, guanine, cytosine and thymine with the studied molecule were determined by electrophilic charge transfer (ECT) method.
dc.description.abstract4-Etoksi-3-Metoksibenzaldehit molekülü biyolojikaktivitelerinin yani sira hetero halkali bilesiklerin sentezlenmesinde oldukçabüyük bir öneme sahiptir. X-isinlari çalismasi Leka ve ark. tarafindanincelenmis olan bu molekülün kuramsal hesaplamalari Yogunluk Fonksiyonel Kurami(YFK), B3LYP modeli ve 6-311G(d,p) baz seti seçilerek yapilmistir. Çalisilanyapinin optimizasyonu sonucunda elde edilen geometrik parametrelerin X-isinlarisonucunda elde edilenleri basarili bir sekilde temsil ettigi görülmüs ve tümkuramsal hesaplamalar ayni yöntem ile yapilmistir. Optimize yapiya ait kimyasalaktivite parametreleri, moleküler elektrostatik potansiyel haritasi, Fukuifonksiyonlari ve net yük analizi yapilarak yapinin elektrofilik ve nükleofilikdogasinin yani sira setlik ve yumusaklik bilgisine ulasilmistir. Lineer olmayanoptik özellikleri incelenerek yapinin optik bir materyal olma egilimitartisilmistir. Bunlarin yani sira DNA bazlari olan adenin, guanin, sitozin vetiminin çalisilan molekül ile olan etkilesimleri elektrofilik merkezli yük transferi(ECT) yöntemi ile belirlenmistir.
dc.identifier.doi10.31466/kfbd.631312
dc.identifier.doihttps://doi.org/10.31466/kfbd.631312
dc.identifier.endpage288
dc.identifier.issn2564-7377
dc.identifier.issue2
dc.identifier.startpage275
dc.identifier.urihttps://hdl.handle.net/11486/2135
dc.identifier.volume9
dc.language.isotr
dc.publisherGiresun Üniversitesi
dc.relation.ispartofKaradeniz Fen Bilimleri Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20250323
dc.subjectDensity Functional Theory
dc.subjectNon Linear Optic Properties
dc.subjectChemical Activity Parameters
dc.titleChemical Activity Determination of 4-Ethoxy-3-methoxybenzaldehyde Molecule by Computational Chemical Method
dc.title.alternative4-Etoksi-3-Metoksibenzaldehit Molekülünün Hesaplamali Kimya Yöntemiyle Kimyasal Aktivite Tayini
dc.typeArticle

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