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

Abstract

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.

Keywords

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

(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

Abstract

(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. 

Keywords

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

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