Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations

Abstract Binding energies of different nitrile solvents and their utilization for CuCN formation were investigated through quantum chemical calculations. A pulsed laser ablation in liquid (PLAL) method for CuCN synthesis was developed herein. Initially, the interaction between the pulsed laser and t...

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Autores principales:	Talshyn Begildayeva, Ahreum Ahn, Shreyanka Shankar Naik, Seung Jun Lee, Jayaraman Theerthagiri, Tae Ho Kim, Myong Yong Choi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9c9bb56de6454f498145c4310b484df8
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spelling	oai:doaj.org-article:9c9bb56de6454f498145c4310b484df82021-12-02T18:30:39ZFacile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations10.1038/s41598-021-93768-72045-2322https://doaj.org/article/9c9bb56de6454f498145c4310b484df82021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-93768-7https://doaj.org/toc/2045-2322Abstract Binding energies of different nitrile solvents and their utilization for CuCN formation were investigated through quantum chemical calculations. A pulsed laser ablation in liquid (PLAL) method for CuCN synthesis was developed herein. Initially, the interaction between the pulsed laser and the Cu-target generated Cu-ions and electrons at the point of contact. The laser beam also exhibited sufficient energy to dissociate the bonds of the respective solvents. In the case of acetonitrile, the oxidized Cu-ions bonded with CN− to produce CuCN with a cube-like surface structure. Other nitrile solvents generated spherically-shaped Cu@graphitic carbon (Cu@GC) nanoparticles. Thus, the production of CuCN was favorable only in acetonitrile due to the availability of the cyano group immediately after the fragmentation of acetonitrile (CH3 + and CN−) under PLAL. Conversely, propionitrile and butyronitrile released large amounts of hydrocarbons, which deposited on Cu NPs surface to form GC layers. Following the encapsulation of Cu NPs with carbon shells, further interaction with the cyano group was not possible. Subsequently, theoretical study on the binding energies of nitrile solvents was confirmed by highly correlated basic sets of B3LYP and MP2 which results were consistent with the experimental outcomes. The findings obtained herein could be utilized for the development of novel metal–polymer materials.Talshyn BegildayevaAhreum AhnShreyanka Shankar NaikSeung Jun LeeJayaraman TheerthagiriTae Ho KimMyong Yong ChoiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Talshyn Begildayeva Ahreum Ahn Shreyanka Shankar Naik Seung Jun Lee Jayaraman Theerthagiri Tae Ho Kim Myong Yong Choi Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
description	Abstract Binding energies of different nitrile solvents and their utilization for CuCN formation were investigated through quantum chemical calculations. A pulsed laser ablation in liquid (PLAL) method for CuCN synthesis was developed herein. Initially, the interaction between the pulsed laser and the Cu-target generated Cu-ions and electrons at the point of contact. The laser beam also exhibited sufficient energy to dissociate the bonds of the respective solvents. In the case of acetonitrile, the oxidized Cu-ions bonded with CN− to produce CuCN with a cube-like surface structure. Other nitrile solvents generated spherically-shaped Cu@graphitic carbon (Cu@GC) nanoparticles. Thus, the production of CuCN was favorable only in acetonitrile due to the availability of the cyano group immediately after the fragmentation of acetonitrile (CH3 + and CN−) under PLAL. Conversely, propionitrile and butyronitrile released large amounts of hydrocarbons, which deposited on Cu NPs surface to form GC layers. Following the encapsulation of Cu NPs with carbon shells, further interaction with the cyano group was not possible. Subsequently, theoretical study on the binding energies of nitrile solvents was confirmed by highly correlated basic sets of B3LYP and MP2 which results were consistent with the experimental outcomes. The findings obtained herein could be utilized for the development of novel metal–polymer materials.
format	article
author	Talshyn Begildayeva Ahreum Ahn Shreyanka Shankar Naik Seung Jun Lee Jayaraman Theerthagiri Tae Ho Kim Myong Yong Choi
author_facet	Talshyn Begildayeva Ahreum Ahn Shreyanka Shankar Naik Seung Jun Lee Jayaraman Theerthagiri Tae Ho Kim Myong Yong Choi
author_sort	Talshyn Begildayeva
title	Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
title_short	Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
title_full	Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
title_fullStr	Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
title_full_unstemmed	Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
title_sort	facile one-pot synthesis of cucn by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9c9bb56de6454f498145c4310b484df8
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Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations

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