Complexation Energies and Electronic-Structural Properties of Adamantane Derivatives: A DFT Study
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Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Adiyaman University
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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. © 2019, Adiyaman University. All rights reserved.
Açıklama
Anahtar Kelimeler
Adamantane derivatives, Complexation energy, Density functional theory
Kaynak
Adiyaman University Journal of Science
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
9
Sayı
2
