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Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability
The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms‐in‐molecules dual functional analysis (QTAIM‐DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants (C(ij)) of internal vibrations...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6077874/ https://www.ncbi.nlm.nih.gov/pubmed/30094124 http://dx.doi.org/10.1002/open.201800051 |
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author | Nishide, Taro Hayashi, Satoko Nakanishi, Waro |
author_facet | Nishide, Taro Hayashi, Satoko Nakanishi, Waro |
author_sort | Nishide, Taro |
collection | PubMed |
description | The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms‐in‐molecules dual functional analysis (QTAIM‐DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants (C(ij)) of internal vibrations are employed for QTAIM‐DFA. The method is called CIV. The dynamic nature of CIV is described as the “intrinsic dynamic nature”, as the coordinates are invariant to the choice of the coordinate system. nHBs are, for example, predicted to be van der Waals (H(2)Se−✶−HSeH; ✶=bond critical point), t‐HB(nc) (typical‐HBs with no covalency: HI−✶−HI), t‐HB(wc) (t‐HBs with covalency: H(2)C=O−✶−HI), CT‐MC [molecular complex formation through charge transfer (CT): H(2)C=O−✶−HF], and CT‐TBP (trigonal bipyramidal adduct formation through CT: H(3)N−✶−HI) in nature. The results with CIV were the same as those with POM in the calculation errors, for which the perturbed structures were generated by partial optimization, and the interaction distances in question were fixed suitably in POM. The highly excellent applicability of CIV for QTAIM‐DFA was demonstrated for the various nHBs, as well as for the standard interactions previously reported. The stability of the HBs, evaluated by ΔE, is well correlated with C(ij) (ΔE×C(ij)=constant value of −165.64), and the QTAIM parameters, although a few deviations were detected. |
format | Online Article Text |
id | pubmed-6077874 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-60778742018-08-09 Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability Nishide, Taro Hayashi, Satoko Nakanishi, Waro ChemistryOpen Full Papers The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms‐in‐molecules dual functional analysis (QTAIM‐DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants (C(ij)) of internal vibrations are employed for QTAIM‐DFA. The method is called CIV. The dynamic nature of CIV is described as the “intrinsic dynamic nature”, as the coordinates are invariant to the choice of the coordinate system. nHBs are, for example, predicted to be van der Waals (H(2)Se−✶−HSeH; ✶=bond critical point), t‐HB(nc) (typical‐HBs with no covalency: HI−✶−HI), t‐HB(wc) (t‐HBs with covalency: H(2)C=O−✶−HI), CT‐MC [molecular complex formation through charge transfer (CT): H(2)C=O−✶−HF], and CT‐TBP (trigonal bipyramidal adduct formation through CT: H(3)N−✶−HI) in nature. The results with CIV were the same as those with POM in the calculation errors, for which the perturbed structures were generated by partial optimization, and the interaction distances in question were fixed suitably in POM. The highly excellent applicability of CIV for QTAIM‐DFA was demonstrated for the various nHBs, as well as for the standard interactions previously reported. The stability of the HBs, evaluated by ΔE, is well correlated with C(ij) (ΔE×C(ij)=constant value of −165.64), and the QTAIM parameters, although a few deviations were detected. John Wiley and Sons Inc. 2018-06-06 /pmc/articles/PMC6077874/ /pubmed/30094124 http://dx.doi.org/10.1002/open.201800051 Text en © 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made. |
spellingShingle | Full Papers Nishide, Taro Hayashi, Satoko Nakanishi, Waro Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability |
title | Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability |
title_full | Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability |
title_fullStr | Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability |
title_full_unstemmed | Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability |
title_short | Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability |
title_sort | intrinsic dynamic nature of neutral hydrogen bonds elucidated with qtaim dual functional analysis: role of the compliance force constants and qtaim‐dfa parameters in stability |
topic | Full Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6077874/ https://www.ncbi.nlm.nih.gov/pubmed/30094124 http://dx.doi.org/10.1002/open.201800051 |
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