Computational Studies on the Encapsulation of 1,4-Dihydropyridine Derivatives into CNT(10,10)

Loraine Morete Dutra; Osmair Vital de Oliveira; José Divino dos Santos

doi:10.1071/CH16165

RESEARCH ARTICLE

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Computational Studies on the Encapsulation of 1,4-Dihydropyridine Derivatives into CNT(10,10)

Loraine Morete Dutra ^A , Osmair Vital de Oliveira ^B ^C and José Divino dos Santos ^A

+ Author Affiliations

- Author Affiliations

^A Universidade Estadual de Goiás – campus Anápolis, Br 153 n^o 3.105 – Fazenda Barreiro do Meio, Anápolis, GO, CEP 75.132-400, Brazil.

^B Instituto Federal de Educação, Ciência e Tecnologia de São Paulo – campus Catanduva, São Paulo, CEP 15.808-305, Brazil.

^C Corresponding author. Email: osmairvital@gmail.com

Australian Journal of Chemistry 70(3) 252-257 https://doi.org/10.1071/CH16165
Submitted: 17 March 2016 Accepted: 10 July 2016 Published: 1 August 2016

Abstract

Semiempirical and density functional theory (DFT) methods were herein used to study the encapsulation process of 1,4-dihydropyridine (DHP) derivatives into (10,10) armchair carbon nanotube (CNT(10,10)). The encapsulated DHPs do not affect the overall structural and electronic properties of the CNT(10,10). The following binding energy was obtained from DFT-D3 calculations: DHP_Cl₂@CNT(10,10) (–62.36 kcal mol^–1) < DHP_Ph@CNT(10,10) (–54.71 kcal mol^–1) < DHP_OH@CNT(10,10) (–43.92 kcal mol^–1) < DHP_NO₂@CNT(10,10) (–41.71 kcal mol^–1) < DHP_H@CNT(10,10) (–32.74 kcal mol^–1). The increase in the dipole moment for all DHPs@CNT(10,10) indicates their partial solubility in water. Our results play a promising role as a guide for future experiments using CNTs as a vehicle to transport DHP derivatives.

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Computational Studies on the Encapsulation of 1,4-Dihydropyridine Derivatives into CNT(10,10)

Abstract

References

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