Calculations of Charge Transfer with DNA bases and Local and Global Chemical Activity by Computational Chemistry Method of (±)-(1SR,8RS,10RS)-9,9,10- Tribromotricyclo[6.2.1.02,7]undeca-2,4,6-triene

Year 2019, , 165 - 178, 31.05.2019

Zeynep Demircioğlu , Cem Cüneyt Ersanlı

https://doi.org/10.29233/sdufeffd.542294

Cited By: 2

Abstract

All the theoretical calculations
of molecular
structure were calculated by
Gaussian 09 program with B3LYP density functional model with 6-311G(d,p) basis
set. The aim of this paper is survey the local and global chemical activity parameters
to identify the electrophilic and nucleophilic nature of title compound. Electrophilic and nucleophilic
nature is determined by hardness and softness parameters, MEP, net charges (MPA
and NPA), Fukui functions. In the molecular systems of quantum chemistry, NBO
analyis is used to examine the stabilization energy of E⁽²⁾, conjugate interactions and charge transfer. ECT
(electrophilicity-based charge 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, the nonlinear optical properties (NLO) were determined by dipol moment,
polarizability and first order hyperpolarizibility parameters.

Keywords

DFT, Hirshfeld Surface Analysis, Electrophilic and nucleophilic nature, DNA&ECT

(±)-(1SR,8RS,10RS)-9,9,10-Tribromtrisiklo[6.2.1.02,7]undeka-2,4,6-trien Molekülünün Hesaplamalı Kimya Yöntemiyle Lokal ve Global Kimyasal Aktivite ve DNA Bazları ile Yük Transferinin Tayini

Abstract

Moleküler
yapıya ait tüm kuramsal hesaplamalar Gaussian 09 program 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. Elektrofilik ve nükleofilik doğa, sertlik
ve yumuşaklık parametreleri, MEP, net yükler (MPA ve NPA) ve Fukui
fonksiyonları ile belirlenmektedir. Kuantum kimyasına ait moleküler sistemlerde
NBO analizi, stabilizasyon enerjisi E⁽²⁾,
konjüge etkileşimler veya yük transferini incelemek için etkin bir yöntemdir.
ECT (elektrofilik-bazlı yük transferi) yönteminde DNA bazları ve çalışılan molecule ait yük geçişleri
ΔN yük transfer
parametresi hesaplanarak belirlenmektedir. Bunların yanısıra, yapıya ait lineer olmayan optik,
(Non Linear Optical, NLO), özellikler dipol moment, kutuplanabilirlik ve hiperkutuplanabilirlik parametreleri ile belirlenmiştir.

Keywords

YFK, HirshfeldYüzeyAnalizi, Elektrofilik&nükleofilik doğa, DNA&ECT

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