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DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses

This report present the results of natural energy decomposition analysis (NEDA), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM) calculations of three derivatives of biphenyl-1-aza-18-crown-6 ether and their 1:1 complexes with Cd2+. All calculations used the B3LYP densit...

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Main Authors: Behjatmanesh-Ardakani, R., Pourroustaei-Ardakani, F., Taghdiri, M., Kotena, Z.M.
Format: Article
Published: Springer Verlag (Germany) 2016
Subjects:
Q Science (General)
QD Chemistry
QH Natural history
Online Access:http://eprints.um.edu.my/18493/
http://dx.doi.org/10.1007/s00894-016-3012-2
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spelling my.um.eprints.184932017-12-07T07:34:44Z http://eprints.um.edu.my/18493/ DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses Behjatmanesh-Ardakani, R. Pourroustaei-Ardakani, F. Taghdiri, M. Kotena, Z.M. Q Science (General) QD Chemistry QH Natural history This report present the results of natural energy decomposition analysis (NEDA), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM) calculations of three derivatives of biphenyl-1-aza-18-crown-6 ether and their 1:1 complexes with Cd2+. All calculations used the B3LYP density functional theory in combination with the 6-311G and WTBS basis sets for ligands and Cd2+ ion, respectively. Ligands 1 and 3 have a single 1-aza-18-crown-6, substituent; ligand 2 has two such substituents. The results show that, in the optimized geometries of the complexes, the distance between N and Cd2+ is greater than the distance between O and Cd2+. NBO and QTAIM data confirm these results. There was no stabilization energy or bond critical point for N · · · Cd2+ in NBO or QTAIM, respectively. Data show that the O · · · Cd2+ interaction is a kind of closed shell interaction. The trend of the calculated stabilization energy was similar to the experimental data. Different contributions of interaction energies for complex formation were analyzed by NEDA, and the results show that the main component of the interactions is accounted for by polarization. Springer Verlag (Germany) 2016 Article PeerReviewed Behjatmanesh-Ardakani, R. and Pourroustaei-Ardakani, F. and Taghdiri, M. and Kotena, Z.M. (2016) DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses. Journal of Molecular Modeling, 22 (7). ISSN 1610-2940 http://dx.doi.org/10.1007/s00894-016-3012-2 doi:10.1007/s00894-016-3012-2
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)
QD Chemistry
QH Natural history
spellingShingle Q Science (General)
QD Chemistry
QH Natural history
Behjatmanesh-Ardakani, R.
Pourroustaei-Ardakani, F.
Taghdiri, M.
Kotena, Z.M.
DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
description This report present the results of natural energy decomposition analysis (NEDA), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM) calculations of three derivatives of biphenyl-1-aza-18-crown-6 ether and their 1:1 complexes with Cd2+. All calculations used the B3LYP density functional theory in combination with the 6-311G and WTBS basis sets for ligands and Cd2+ ion, respectively. Ligands 1 and 3 have a single 1-aza-18-crown-6, substituent; ligand 2 has two such substituents. The results show that, in the optimized geometries of the complexes, the distance between N and Cd2+ is greater than the distance between O and Cd2+. NBO and QTAIM data confirm these results. There was no stabilization energy or bond critical point for N · · · Cd2+ in NBO or QTAIM, respectively. Data show that the O · · · Cd2+ interaction is a kind of closed shell interaction. The trend of the calculated stabilization energy was similar to the experimental data. Different contributions of interaction energies for complex formation were analyzed by NEDA, and the results show that the main component of the interactions is accounted for by polarization.
format Article
author Behjatmanesh-Ardakani, R.
Pourroustaei-Ardakani, F.
Taghdiri, M.
Kotena, Z.M.
author_facet Behjatmanesh-Ardakani, R.
Pourroustaei-Ardakani, F.
Taghdiri, M.
Kotena, Z.M.
author_sort Behjatmanesh-Ardakani, R.
title DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
title_short DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
title_full DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
title_fullStr DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
title_full_unstemmed DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
title_sort dft-b3lyp study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest cd2+: nbo, neda, and qtaim analyses
publisher Springer Verlag (Germany)
publishDate 2016
url http://eprints.um.edu.my/18493/
http://dx.doi.org/10.1007/s00894-016-3012-2
_version_ 1643690720753614848
score 13.211869

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