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A quantum chemical study of the hydrating shell influence on the structural and vibrational properties of beryllium aqua and hydroxo complexes

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Title: A quantum chemical study of the hydrating shell influence on the structural and vibrational properties of beryllium aqua and hydroxo complexes
Authors: Rozmanov, Dmitri A. rozmanov@mail.ru, Sizova, Olga V.1, Burkov, Kim A.1
Source: Journal of Molecular Structure: THEOCHEM. Dec2005, Vol. 756 Issue 1-3, p127-132. 6p.
Subjects: Beryllium, Alkaline earth metals, Coordinates, Cations
Abstract: Abstract: Clusters of beryllium aqua and hydroxo complexes surrounded by the hydrating shell of 30–50 water molecules modelled by the effective fragment potential method have been investigated by a computational approach. The results have been compared with the existing experimental and calculated data and discussed in terms of structural parameters, partial charges, Mayer''s bond orders and frequencies of the total symmetric stretching vibration Be–O. It was found that the hydration changes the electron structure of the most polar complex, shortens and strengthens the Be–O bonds and increases the frequencies of the Be–O stretching vibrations by 12–16% in all the complexes in comparison with the free ones. Evidence of negative partial molar volume of the beryllium cation has been obtained. [Copyright &y& Elsevier]
Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. 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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Header DbId: egs
DbLabel: Engineering Source
An: 19125873
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Label: Title
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  Data: A quantum chemical study of the hydrating shell influence on the structural and vibrational properties of beryllium aqua and hydroxo complexes
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  Data: <searchLink fieldCode="AR" term="%22Rozmanov%2C+Dmitri+A%2E%22">Rozmanov, Dmitri A.</searchLink><i> rozmanov@mail.ru</i><br /><searchLink fieldCode="AR" term="%22Sizova%2C+Olga+V%2E%22">Sizova, Olga V.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Burkov%2C+Kim+A%2E%22">Burkov, Kim A.</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%3A+THEOCHEM%22">Journal of Molecular Structure: THEOCHEM</searchLink>. Dec2005, Vol. 756 Issue 1-3, p127-132. 6p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Beryllium%22">Beryllium</searchLink><br /><searchLink fieldCode="DE" term="%22Alkaline+earth+metals%22">Alkaline earth metals</searchLink><br /><searchLink fieldCode="DE" term="%22Coordinates%22">Coordinates</searchLink><br /><searchLink fieldCode="DE" term="%22Cations%22">Cations</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Abstract: Clusters of beryllium aqua and hydroxo complexes surrounded by the hydrating shell of 30–50 water molecules modelled by the effective fragment potential method have been investigated by a computational approach. The results have been compared with the existing experimental and calculated data and discussed in terms of structural parameters, partial charges, Mayer''s bond orders and frequencies of the total symmetric stretching vibration Be–O. It was found that the hydration changes the electron structure of the most polar complex, shortens and strengthens the Be–O bonds and increases the frequencies of the Be–O stretching vibrations by 12–16% in all the complexes in comparison with the free ones. Evidence of negative partial molar volume of the beryllium cation has been obtained. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. 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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      – Type: doi
        Value: 10.1016/j.theochem.2005.07.008
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 6
        StartPage: 127
    Subjects:
      – SubjectFull: Beryllium
        Type: general
      – SubjectFull: Alkaline earth metals
        Type: general
      – SubjectFull: Coordinates
        Type: general
      – SubjectFull: Cations
        Type: general
    Titles:
      – TitleFull: A quantum chemical study of the hydrating shell influence on the structural and vibrational properties of beryllium aqua and hydroxo complexes
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            NameFull: Rozmanov, Dmitri A.
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            NameFull: Sizova, Olga V.
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              M: 12
              Text: Dec2005
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              Y: 2005
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