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) in-teractions 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 m...

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Main Author:	REZA GHIASI
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2009-09-01
Series:	Journal of the Serbian Chemical Society
Subjects:	borazine borazine complexes interaction energy NBO AIM methodology
Online Access:	http://www.shd.org.rs/JSCS/Vol74/No10/09_4345_3904.pdf

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spelling	doaj-9aeb4894e5b345ae93a9b838b951bbad2020-11-24T23:07:00ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51392009-09-01741011051111Theoretical insights into the properties of the borazine×××X– complexes (X– = H, F, Cl, CN, NC or NCO)REZA GHIASIThe character of the NH×××X- (X- = H, F, Cl, CN, NC or NCO) in-teractions 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.shd.org.rs/JSCS/Vol74/No10/09_4345_3904.pdfborazineborazine complexesinteraction energyNBOAIM methodology
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	REZA GHIASI
spellingShingle	REZA GHIASI 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	REZA GHIASI
author_sort	REZA GHIASI
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
publishDate	2009-09-01
description	The character of the NH×××X- (X- = H, F, Cl, CN, NC or NCO) in-teractions 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.shd.org.rs/JSCS/Vol74/No10/09_4345_3904.pdf
work_keys_str_mv	AT rezaghiasi 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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