Hydration of selenolate moiety: Ab initio investigation of properties of O-HMIDLINE HORIZONTAL ELLIPSISSe(-) hydrogen bonds in CH3Se(-)MIDLINE HORIZONTAL ELLIPSIS(H2O)(n) clusters

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

1 Цитирования (Scopus)

Аннотация

This work is devoted to investigations of the influence of O-H···Se(-) hydrogen bonds on the electronic shells of selenolate R-Se(-) fragment (R═CH 3). The geometric, energetic and nuclear magnetic resonance (NMR) spectral parameters for various conformers of CH 3Se(-)-(H 2O) n clusters with n = 0–6 were calculated at CCSD/aug-cc-pVDZ level of theory. For selenolate anion CH 3Se(-) solvation free energy was calculated, and for water media it is equal to −71.41 kcal/mol. For O-H···Se(-) hydrogen bonds the proportionality coefficients between QTAIM parameters at (3; −1) bond critical point and the strength of an individual hydrogen bond ∆E were proposed. It was shown, that despite a relative weakness of O-H···Se(-) hydrogen bonds, the outer electronic shell of the selenium atom changes significantly upon formation of each hydrogen bond. This, in turn, cause the dramatic change of NMR parameters of selenium nuclei.

Язык оригиналаанглийский
Номер статьи28
Страницы (с-по)2014-2023
Число страниц10
ЖурналJournal of Computational Chemistry
Том42
Номер выпуска28
Ранняя дата в режиме онлайн20 авг 2021
DOI
СостояниеОпубликовано - 30 окт 2021

Предметные области Scopus

  • Вычислительная математика
  • Химия (все)

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