(Z)-Etil 4-kloro-2-[2-(2-metiloksifenil)hidrazon]-3-okso-butanoat Kristalinin Hesaplamalı Kimya Yöntemiyle Lokal ve Global Kimyasal Aktivite Hesaplamaları ve DNA Bazları ile Yük Transferinin Tayini

Yıl 2019, , 93 - 108, 18.12.2019

Zeynep Demircioğlu , Cem Cüneyt Ersanlı , Gökhan Alpaslan

https://doi.org/10.33484/sinopfbd.562618

Cited By: 2

Öz

(Z)-Etil 4-kloro-2-[2-(2-metiloksifenil)hidrazon]-3-okso-butanoat
kristalinin Hirshfeld
yüzey analizi ile moleküler etkileşimleri, Hirshfeld yüzey haritaları (d_norm,
d_i, d_e), 2-boyutlu parmak izi ve atomların birbiriyle
etkileşim %’si incelenmiştir. Moleküler yapıya ait tüm kuramsal hesaplamalar
Gaussian09 programı kullanılarak B3LYP yoğunluk fonksiyoneli ve 6-311G(d,p) baz seti ile hesaplanmıştır. Bu çalışmanın amacı
lokal ve global kimyasal aktivite parametrelerini inceleyerek yapının
elektrofilik ve nükleofilik doğasını anlamaktır. Bu kapsamda moleküler
elektrostatik potansiyel (MEP), Fukui fonksiyonlar, net yükler (MPA ve NPA)
hesaplanmıştır. Bunlara ilave olarak ECT (elektrofilik-bazlı yük transferi)
yöntemi ile DNA bazları ve çalışılan moleküle ait yük geçişleri ΔN yük
transfer parametresi hesaplanarak yük geçişleri ve elektrofilik ve nükleofilik
doğa belirlenmiştir. Bunlara ilave olarak, çalışılan yapının ikinci dereceden
lineer olmayan optik (NLO) özellikleri kutuplanabilirlik parametreleri ile
hesaplanmıştır ve optik bir materyal olma eğilimi incelenmiştir. 

Anahtar Kelimeler

YFK, elektrofilik&nükleofilik doğa, DNA/ECT, Hirshfeld yüzey analizi

Destekleyen Kurum

Sinop Üniversitesi

Proje Numarası

FEF-1901-18-27

Teşekkür

Bu çalışma Sinop Üniversitesi Bilimsel Araştırma Projeleri Koordinasyon birimince desteklenmiştir. Proje Numarası: FEF-1901-18-27, 2018.

Calculations of Charge Transfer with DNA bases and Local&Global Chemical Activity by Computational Chemistry Method of (Z)-Ethyl 4-chloro-2-[2-(2-methoxyphenyl)hydrazono]-3-oxobutanoate Crystal

Öz

The intermolecular interactions of the (Z)-Ethyl 4-chloro-2-[2-(2-methoxyphenyl)hydrazono]-3-oxobutanoate crystal with Hirshfeld surface analysis, Hirshfeld surface maps (d_norm, d_i, d_e), 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 ΔN (charge transfer) parameter. Also, nonlinear optical properties (NLO) were determined by polarizability parameters and tendency to be an optical material was investigated.

Anahtar Kelimeler

DFT, electrophilic and nucleophilic nature, DNA/ECT, Hirshfeld surface analysis

Proje Numarası

FEF-1901-18-27

Kaynakça

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