Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)

The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms...

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Main Author:	Ghiasi Reza
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2009-01-01
Series:	Journal of the Serbian Chemical Society
Subjects:	borazine borazine complexes interaction energy nbo aim methodology
Online Access:	http://www.doiserbia.nb.rs/img/doi/0352-5139/2009/0352-51390910105G.pdf

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spelling	doaj-2d4450d45b4f415d956ac6c3d4d1addf2020-12-30T07:58:00ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51391820-74212009-01-0174101105111110.2298/JSC0910105G0352-51390910105GTheoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)Ghiasi Reza0Department of Chemistry, East Tehran Branch (Qiam Dasht) - Islamic Azad University, Tehran, IranThe character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).http://www.doiserbia.nb.rs/img/doi/0352-5139/2009/0352-51390910105G.pdfborazineborazine complexesinteraction energynboaim methodology
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Ghiasi Reza
spellingShingle	Ghiasi Reza Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO) Journal of the Serbian Chemical Society borazine borazine complexes interaction energy nbo aim methodology
author_facet	Ghiasi Reza
author_sort	Ghiasi Reza
title	Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)
title_short	Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)
title_full	Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)
title_fullStr	Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)
title_full_unstemmed	Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)
title_sort	theoretical insights into the properties of the borazine… x- complexes (x- = h, f, cl, cn, nc or nco)
publisher	Serbian Chemical Society
series	Journal of the Serbian Chemical Society
issn	0352-5139 1820-7421
publishDate	2009-01-01
description	The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).
topic	borazine borazine complexes interaction energy nbo aim methodology
url	http://www.doiserbia.nb.rs/img/doi/0352-5139/2009/0352-51390910105G.pdf
work_keys_str_mv	AT ghiasireza theoreticalinsightsintothepropertiesoftheborazinexcomplexesxhfclcnncornco
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Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)

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