(Z)-Etil 4-kloro-2-[2-(2-metiloksifenil)hidrazon]-3-okso-butanoat Kristalinin Hesaplamali Kimya Yöntemiyle Lokal ve Global Kimyasal Aktivite Hesaplamalari ve DNA Bazlari ile Yük Transferinin Tayini
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Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Sinop Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
2-(2-metiloksifenil)hidrazon]-3-okso-butanoatkristalinin Hirshfeldyüzey analizi ile moleküler etkilesimleri, Hirshfeld yüzey haritalari (dnorm,di, de), 2-boyutlu parmak izi ve atomlarin birbiriyleetkilesim %’si incelenmistir. Moleküler yapiya ait tüm kuramsal hesaplamalarGaussian09 programi kullanilarak B3LYP yogunluk fonksiyoneli ve 6-311G(d,p) baz seti ile hesaplanmistir. Bu çalismanin amacilokal ve global kimyasal aktivite parametrelerini inceleyerek yapininelektrofilik ve nükleofilik dogasini anlamaktir. Bu kapsamda molekülerelektrostatik potansiyel (MEP), Fukui fonksiyonlar, net yükler (MPA ve NPA)hesaplanmistir. Bunlara ilave olarak ECT (elektrofilik-bazli yük transferi)yöntemi ile DNA bazlari ve çalisilan moleküle ait yük geçisleri ?N yüktransfer parametresi hesaplanarak yük geçisleri ve elektrofilik ve nükleofilikdoga belirlenmistir. Bunlara ilave olarak, çalisilan yapinin ikinci derecedenlineer olmayan optik (NLO) özellikleri kutuplanabilirlik parametreleri ilehesaplanmistir ve optik bir materyal olma egilimi incelenmistir.
2-(2-methoxyphenyl)hydrazono]-3-oxobutanoate crystal with Hirshfeld surface analysis, Hirshfeld surface maps (dnorm, di, de), 2-d fingerprint plots (FPs is used for identifiying the nature of intermolecular interactions, ) and the percentage of interactions of atoms with each other were investigated . All theoretical calculations of molecular structure were calculated by Gaussian09 program with B3LYP density functional model with 6-311G(d,p) basis set. The aim of this paper is to determine the electrophilic and nucleophilic nature of studied compound by examining the local and global chemical activity parameters. In this context, molecular electrostatic potential (MEP), Fukui functions, net loads (MPA and NPA) were calculated. In addition, ECT (electrophilicity-basedcharge transfer) method examines the electrophilic and nucleophilic nature of the molecule and DNA bases, taking into account their interactions with ?N (charge transfer) parameter. Also, nonlinear optical properties (NLO) were determined by polarizability parameters and tendency to be an optical material was investigated.
2-(2-methoxyphenyl)hydrazono]-3-oxobutanoate crystal with Hirshfeld surface analysis, Hirshfeld surface maps (dnorm, di, de), 2-d fingerprint plots (FPs is used for identifiying the nature of intermolecular interactions, ) and the percentage of interactions of atoms with each other were investigated . All theoretical calculations of molecular structure were calculated by Gaussian09 program with B3LYP density functional model with 6-311G(d,p) basis set. The aim of this paper is to determine the electrophilic and nucleophilic nature of studied compound by examining the local and global chemical activity parameters. In this context, molecular electrostatic potential (MEP), Fukui functions, net loads (MPA and NPA) were calculated. In addition, ECT (electrophilicity-basedcharge transfer) method examines the electrophilic and nucleophilic nature of the molecule and DNA bases, taking into account their interactions with ?N (charge transfer) parameter. Also, nonlinear optical properties (NLO) were determined by polarizability parameters and tendency to be an optical material was investigated.
Açıklama
FEF-1901-18-27
Anahtar Kelimeler
YFK, elektrofilik&nükleofilik doga, DNA/ECT, Hirshfeld yüzey analizi
Kaynak
Sinop Üniversitesi Fen Bilimleri Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
4
Sayı
2
