Complexation Energies and Electronic-Structural Properties of Adamantane Derivatives: A DFT Study

Year 2019, Volume: 9 Issue: 2, 290 - 302, 30.12.2019

Mustafa Karakaya

https://doi.org/10.37094/adyujsci.546498

Abstract

      This article is an investigation related to the complexation energies, binding abilities, frontier molecular orbital’s energy gaps and dipole moments on dimeric forms of 1-adamantanol, 1-adamantanemethylamine and 1-adamantanecarboxylic acid as the adamantane derivatives. All the optimizations, counterpoise corrections and complexation energy computations have been achieved by density functional theory with B3LYP and WB97XD functionals. In all counterpoise calculations have been used the empirical dispersion method with B3LYP and WB97XD for non-covalent interactions. The more favorable complexation energies have been obtained by B3LYP with the addition of dispersion correction. In addition, the images mapped with total density and electrostatic potential have been obtained in this study.

Keywords

Adamantane derivatives, Complexation energy, Density functional theory

Adamantan Türevlerinin Kompleksleşme Enerjileri ve Elektronik-Yapısal Özellikleri: Bir DFT Çalışması

Abstract

Bu makale, adamantan türevleri olarak 1-adamantanol, 1-adamantanmetilamin ve 1-adamantankarboksilik asit yapılarının dimerik formlarında kompleksleşme enerjileri, bağlanma yetenekleri, sınır moleküler orbital enerji boşlukları ve dipol momentleri ile ilgilidir. Tüm optimizasyonlar, counterpoise düzeltmeleri ve kompleksleşme enerji hesaplamaları, B3LYP ve WB97XD ile yoğunluk fonksiyonel teorisi yardımıyla elde edilmiştir. Tüm counterpoise hesaplamalarında kovalent olmayan etkileşimler için B3LYP ve WB97XD ile ampirik dispersiyon metodu kullanılmıştır. B3LYP yaklaşımında dispersiyon düzeltmesinin eklenmesiyle daha uygun kompleksleşme enerjileri elde edilmiştir. Ek olarak, bu çalışmada toplam yoğunluk ve elektrostatik potansiyel ile haritalanan görüntüler elde edilmiştir.

Keywords

Adamantan türevleri, Kompleksleşme enerjisi, Yoğunluk fonksiyon teorisi

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