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Hydration of selenolate moiety : Ab initio investigation of properties of O-HMIDLINE HORIZONTAL ELLIPSISSe(-) hydrogen bonds in CH3Se(-)MIDLINE HORIZONTAL ELLIPSIS(H2O)(n) clusters. / Карпов, Валерий Владимирович ; Пузык, Александра Михайловна ; Толстой, Петр Михайлович ; Тупикина, Елена Юрьевна.

In: Journal of Computational Chemistry, Vol. 42, No. 28, 28, 30.10.2021, p. 2014-2023.

Research output: Contribution to journal › Article › peer-review

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@article{63ff3e02a7c54ec6bb9849c2731144be,

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

abstract = "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. ",

keywords = "QTAIM, Se NMR, hydration of anions, hydrogen bonds, selenocysteine, LOCALIZATION, SHELL, INTERACTION ENERGY, GLUTATHIONE-PEROXIDASE, MODEL, NMR CHEMICAL-SHIFT, MOLECULES, LAPLACIAN, WAVE-FUNCTION, ELECTRON-DENSITY PROPERTIES, Se-77 NMR, 77Se NMR",

author = "Карпов, {Валерий Владимирович} and Пузык, {Александра Михайловна} and Толстой, {Петр Михайлович} and Тупикина, {Елена Юрьевна}",

note = "Publisher Copyright: {\textcopyright} 2021 Wiley Periodicals LLC.",

year = "2021",

month = oct,

day = "30",

doi = "10.1002/jcc.26733",

language = "English",

volume = "42",

pages = "2014--2023",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "Wiley-Blackwell",

number = "28",

}

RIS

TY - JOUR

T1 - Hydration of selenolate moiety

T2 - Ab initio investigation of properties of O-HMIDLINE HORIZONTAL ELLIPSISSe(-) hydrogen bonds in CH3Se(-)MIDLINE HORIZONTAL ELLIPSIS(H2O)(n) clusters

AU - Карпов, Валерий Владимирович

AU - Пузык, Александра Михайловна

AU - Толстой, Петр Михайлович

AU - Тупикина, Елена Юрьевна

PY - 2021/10/30

Y1 - 2021/10/30

N2 - 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.

AB - 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.

KW - QTAIM

KW - Se NMR

KW - hydration of anions

KW - hydrogen bonds

KW - selenocysteine

KW - LOCALIZATION

KW - SHELL

KW - INTERACTION ENERGY

KW - GLUTATHIONE-PEROXIDASE

KW - MODEL

KW - NMR CHEMICAL-SHIFT

KW - MOLECULES

KW - LAPLACIAN

KW - WAVE-FUNCTION

KW - ELECTRON-DENSITY PROPERTIES

KW - Se-77 NMR

KW - 77Se NMR

UR - http://www.scopus.com/inward/record.url?scp=85113160988&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/53c2cd62-725a-3ecd-a2ae-218e183bd9fc/

U2 - 10.1002/jcc.26733

DO - 10.1002/jcc.26733

M3 - Article

VL - 42

SP - 2014

EP - 2023

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 28

M1 - 28

ER -

ID: 84852595

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

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