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NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+

Cryptands are widely studied due to their potential applications in various chemical and physical processes especial as models for biological systems. We employed B3LYP density functional theory with 6-311G* basis set to optimize the geometries and subsequently calculate binding energies (in the gas...

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Main Authors:	Behjatmanesh–Ardakani, R., Arab, M.D., Saleem, A., Kotena, Z.M., Mohamad, S.B.
Format:	Article
Published:	Global Research Online 2016
Subjects:	Q Science (General) QH Natural history
Online Access:	http://eprints.um.edu.my/18495/ http://globalresearchonline.net/journalcontents/v39-1/10.pdf
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spelling	my.um.eprints.184952017-12-07T07:52:41Z http://eprints.um.edu.my/18495/ NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+ Behjatmanesh–Ardakani, R. Arab, M.D. Saleem, A. Kotena, Z.M. Mohamad, S.B. Q Science (General) QH Natural history Cryptands are widely studied due to their potential applications in various chemical and physical processes especial as models for biological systems. We employed B3LYP density functional theory with 6-311G* basis set to optimize the geometries and subsequently calculate binding energies (in the gas phase) of the ligand based on benzocryptand [222B] bounded to alkali metal univalent cations such as Li+, Na+, K+ and alkaline earth divalent cation such as Ca2+. Atoms in molecules (AIM) approach, natural bond orbital (NBO), and natural energy decomposition analysis (NEDA) were used to understand the nature of the host-guest interaction. From AIM theory, all interactions between donor atoms of [222B] ligand and central ions are referred to as a closedshell based on the Laplacian data, and the interactions are totally electrostatic, based on both the Laplacian and total energy, which are positive. From NBO analysis, (L-Ca2+) complex has the highest the stabilization energy. Additionally, the NEDA analysis suggests that the order relative of energy for the alkali metal complexes is electrostatic > polarization > charge transfer, while that for the alkaline earth metal complex is polarization> electrostatic > charge transfer. The finding results show that all donor atoms in [222B] ligand were involved with Ca2+ in (L-Ca2+) complex, while (L-Li+) complex does not interact with the nitrogen and the oxygen adjacent to benzene. We proposed the alkali metal univalent cations such as lithium which has the smallest radius only draw four oxygen atoms around the cavity of the [222B] ligand, while alkaline earth metal divalent cation (calcium) with a higher charge density is able to bond with six oxygen atoms and two nitrogen atoms. Compared to the ionic radius, the charge density is a more dominant factor which governs the binding of the alkali and alkaline earth metal ions to the [222B] ligand. Global Research Online 2016 Article PeerReviewed Behjatmanesh–Ardakani, R. and Arab, M.D. and Saleem, A. and Kotena, Z.M. and Mohamad, S.B. (2016) NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+. International Journal of Pharmaceutical Sciences Review and Research, 39 (1). pp. 45-53. ISSN 0976-044X http://globalresearchonline.net/journalcontents/v39-1/10.pdf
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	Q Science (General) QH Natural history
spellingShingle	Q Science (General) QH Natural history Behjatmanesh–Ardakani, R. Arab, M.D. Saleem, A. Kotena, Z.M. Mohamad, S.B. NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
description	Cryptands are widely studied due to their potential applications in various chemical and physical processes especial as models for biological systems. We employed B3LYP density functional theory with 6-311G* basis set to optimize the geometries and subsequently calculate binding energies (in the gas phase) of the ligand based on benzocryptand [222B] bounded to alkali metal univalent cations such as Li+, Na+, K+ and alkaline earth divalent cation such as Ca2+. Atoms in molecules (AIM) approach, natural bond orbital (NBO), and natural energy decomposition analysis (NEDA) were used to understand the nature of the host-guest interaction. From AIM theory, all interactions between donor atoms of [222B] ligand and central ions are referred to as a closedshell based on the Laplacian data, and the interactions are totally electrostatic, based on both the Laplacian and total energy, which are positive. From NBO analysis, (L-Ca2+) complex has the highest the stabilization energy. Additionally, the NEDA analysis suggests that the order relative of energy for the alkali metal complexes is electrostatic > polarization > charge transfer, while that for the alkaline earth metal complex is polarization> electrostatic > charge transfer. The finding results show that all donor atoms in [222B] ligand were involved with Ca2+ in (L-Ca2+) complex, while (L-Li+) complex does not interact with the nitrogen and the oxygen adjacent to benzene. We proposed the alkali metal univalent cations such as lithium which has the smallest radius only draw four oxygen atoms around the cavity of the [222B] ligand, while alkaline earth metal divalent cation (calcium) with a higher charge density is able to bond with six oxygen atoms and two nitrogen atoms. Compared to the ionic radius, the charge density is a more dominant factor which governs the binding of the alkali and alkaline earth metal ions to the [222B] ligand.
format	Article
author	Behjatmanesh–Ardakani, R. Arab, M.D. Saleem, A. Kotena, Z.M. Mohamad, S.B.
author_facet	Behjatmanesh–Ardakani, R. Arab, M.D. Saleem, A. Kotena, Z.M. Mohamad, S.B.
author_sort	Behjatmanesh–Ardakani, R.
title	NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
title_short	NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
title_full	NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
title_fullStr	NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
title_full_unstemmed	NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
title_sort	nbo - neda and aim studies on the interactions between benzocryptand [222b] and li+, na+, k+ and ca2+
publisher	Global Research Online
publishDate	2016
url	http://eprints.um.edu.my/18495/ http://globalresearchonline.net/journalcontents/v39-1/10.pdf
_version_	1643690721333477376
score	13.211869

NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+

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