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Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients.

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Title: Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients.
Authors: Morera‐Boado, Cercis1,2 (AUTHOR), Bernal‐Uruchurtu, Margarita I.2 (AUTHOR) mabel@uaem.mx
Source: Journal of Computational Chemistry. 4/15/2023, Vol. 44 Issue 10, p1073-1087. 15p.
Subjects: Density functional theory, Condensed matter, Dispersion (Chemistry), Functionals, Chalcogens, Model theory
Abstract: Modern Density Functional Theory models are now suitable for many molecular and condensed phase studies. The study of noncovalent interactions, a well‐known drawback, is no longer an insurmountable obstacle through design and empirical corrections. However, using empirical corrections as in the DFT‐D methods might not be an all‐in‐one solution. This work uses a simple system, X2‐H2O with X = Cl or Br, with two different interactions, halogen‐bonded (XB) and hydrogen‐halogen (HX), to investigate the capability of current density functional approximations (DFA) in predicting interaction energies with eight different exchange‐correlation functionals. SAPT(DFT) provides, for all the studied cases, better predictions than the widely used supermolecular approach. In addition, the components of the interaction energy suggest where some of the shortcomings originate in each DFA. The analysis of the functionals used confirms that PBE0 and ω‐B97X‐D have a physically correct behavior. Using SAPT(DFT) and PBE0, and ω‐B97X‐D, we obtained the interaction energy of Cl2 and Br2 inside different clathrate cages and satisfactorily compared with wavefunction results; hence, the lower and upper limits of this value are defined: Cl2@512, −5.3 ± 0.3 kcal/mol; Cl2@51262, −5.5 ± 0.1 kcal/mol; Br2@51262, −7.6 ± 1.0 kcal/mol; Br2@51263, −10.6 ± 1.0 kcal/mol; Br2@51264, −10.9 ± 0.8 kcal/mol. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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  Data: Interaction energy of Cl<subscript>2</subscript> and Br<subscript>2</subscript> with H<subscript>2</subscript>O: Exchange, dispersion and density the crucial ingredients.
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  Data: <searchLink fieldCode="AR" term="%22Morera‐Boado%2C+Cercis%22">Morera‐Boado, Cercis</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bernal‐Uruchurtu%2C+Margarita+I%2E%22">Bernal‐Uruchurtu, Margarita I.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> mabel@uaem.mx</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 4/15/2023, Vol. 44 Issue 10, p1073-1087. 15p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Condensed+matter%22">Condensed matter</searchLink><br /><searchLink fieldCode="DE" term="%22Dispersion+%28Chemistry%29%22">Dispersion (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Functionals%22">Functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Chalcogens%22">Chalcogens</searchLink><br /><searchLink fieldCode="DE" term="%22Model+theory%22">Model theory</searchLink>
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  Label: Abstract
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  Data: Modern Density Functional Theory models are now suitable for many molecular and condensed phase studies. The study of noncovalent interactions, a well‐known drawback, is no longer an insurmountable obstacle through design and empirical corrections. However, using empirical corrections as in the DFT‐D methods might not be an all‐in‐one solution. This work uses a simple system, X2‐H2O with X = Cl or Br, with two different interactions, halogen‐bonded (XB) and hydrogen‐halogen (HX), to investigate the capability of current density functional approximations (DFA) in predicting interaction energies with eight different exchange‐correlation functionals. SAPT(DFT) provides, for all the studied cases, better predictions than the widely used supermolecular approach. In addition, the components of the interaction energy suggest where some of the shortcomings originate in each DFA. The analysis of the functionals used confirms that PBE0 and ω‐B97X‐D have a physically correct behavior. Using SAPT(DFT) and PBE0, and ω‐B97X‐D, we obtained the interaction energy of Cl2 and Br2 inside different clathrate cages and satisfactorily compared with wavefunction results; hence, the lower and upper limits of this value are defined: Cl2@512, −5.3 ± 0.3 kcal/mol; Cl2@51262, −5.5 ± 0.1 kcal/mol; Br2@51262, −7.6 ± 1.0 kcal/mol; Br2@51263, −10.6 ± 1.0 kcal/mol; Br2@51264, −10.9 ± 0.8 kcal/mol. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/jcc.27066
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        Text: English
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        PageCount: 15
        StartPage: 1073
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      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Condensed matter
        Type: general
      – SubjectFull: Dispersion (Chemistry)
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      – SubjectFull: Functionals
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      – SubjectFull: Chalcogens
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      – SubjectFull: Model theory
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      – TitleFull: Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients.
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            NameFull: Morera‐Boado, Cercis
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            NameFull: Bernal‐Uruchurtu, Margarita I.
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              M: 04
              Text: 4/15/2023
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              Y: 2023
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