Phosphine oxides as spectroscopic halogen bond descriptors › Научные исследования в СПбГУ

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Phosphine oxides as spectroscopic halogen bond descriptors : IR and NMR correlations with interatomic distances and complexation energy. / Ostras, Alexei S.; Ivanov, Daniil M.; Novikov, Alexander S.; Tolstoy, Peter M.

в: Molecules, Том 25, № 6, 1406, 02.03.2020.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

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@article{39a4c9be68ed4f1cb6600f5454e751b9,

title = "Phosphine oxides as spectroscopic halogen bond descriptors: IR and NMR correlations with interatomic distances and complexation energy",

abstract = "An extensive series of 128 halogen-bonded complexes formed by trimethylphosphine oxide and various F-, Cl-, Br-, I- and At-containing molecules, ranging in energy from 0 to 124 kJ/mol, is studied by DFT calculations in vacuum. The results reveal correlations between R–X···O=PMe3 halogen bond energy ∆E, X···O distance r, halogen{\textquoteright}s σ-hole size, QTAIM parameters at halogen bond critical point and changes of spectroscopic parameters of phosphine oxide upon complexation, such as 31P NMR chemical shift, ∆δP, and P=O stretching frequency, ∆ν. Some of the correlations are halogen-specific, i.e., different for F, Cl, Br, I and At, such as ∆E(r), while others are general, i.e., fulfilled for the whole set of complexes at once, such as ∆E(∆δP). The proposed correlations could be used to estimate the halogen bond properties in disordered media (liquids, solutions, polymers, glasses) from the corresponding NMR and IR spectra.",

keywords = "P NMR spectroscopy, Halogen bond, IR spectroscopy, Non-covalent interactions, Phosphine oxide, Spectral correlations, halogen bond, ACTIVATION, non-covalent interactions, MECHANISM, MOLECULAR-STRUCTURE, HYDROGEN-BOND, spectral correlations, CRYSTAL, NONCOVALENT INTERACTIONS, SUBSTITUENT, ANION RECEPTORS, P-31 NMR spectroscopy, GENERATION, phosphine oxide, MODULATION",

author = "Ostras, {Alexei S.} and Ivanov, {Daniil M.} and Novikov, {Alexander S.} and Tolstoy, {Peter M.}",

year = "2020",

month = mar,

day = "2",

doi = "10.3390/molecules25061406",

language = "English",

volume = "25",

journal = "Molecules",

issn = "1420-3049",

publisher = "MDPI AG",

number = "6",

}

RIS

TY - JOUR

T1 - Phosphine oxides as spectroscopic halogen bond descriptors

T2 - IR and NMR correlations with interatomic distances and complexation energy

AU - Ostras, Alexei S.

AU - Ivanov, Daniil M.

AU - Novikov, Alexander S.

AU - Tolstoy, Peter M.

PY - 2020/3/2

Y1 - 2020/3/2

N2 - An extensive series of 128 halogen-bonded complexes formed by trimethylphosphine oxide and various F-, Cl-, Br-, I- and At-containing molecules, ranging in energy from 0 to 124 kJ/mol, is studied by DFT calculations in vacuum. The results reveal correlations between R–X···O=PMe3 halogen bond energy ∆E, X···O distance r, halogen’s σ-hole size, QTAIM parameters at halogen bond critical point and changes of spectroscopic parameters of phosphine oxide upon complexation, such as 31P NMR chemical shift, ∆δP, and P=O stretching frequency, ∆ν. Some of the correlations are halogen-specific, i.e., different for F, Cl, Br, I and At, such as ∆E(r), while others are general, i.e., fulfilled for the whole set of complexes at once, such as ∆E(∆δP). The proposed correlations could be used to estimate the halogen bond properties in disordered media (liquids, solutions, polymers, glasses) from the corresponding NMR and IR spectra.

AB - An extensive series of 128 halogen-bonded complexes formed by trimethylphosphine oxide and various F-, Cl-, Br-, I- and At-containing molecules, ranging in energy from 0 to 124 kJ/mol, is studied by DFT calculations in vacuum. The results reveal correlations between R–X···O=PMe3 halogen bond energy ∆E, X···O distance r, halogen’s σ-hole size, QTAIM parameters at halogen bond critical point and changes of spectroscopic parameters of phosphine oxide upon complexation, such as 31P NMR chemical shift, ∆δP, and P=O stretching frequency, ∆ν. Some of the correlations are halogen-specific, i.e., different for F, Cl, Br, I and At, such as ∆E(r), while others are general, i.e., fulfilled for the whole set of complexes at once, such as ∆E(∆δP). The proposed correlations could be used to estimate the halogen bond properties in disordered media (liquids, solutions, polymers, glasses) from the corresponding NMR and IR spectra.

KW - P NMR spectroscopy

KW - Halogen bond

KW - IR spectroscopy

KW - Non-covalent interactions

KW - Phosphine oxide

KW - Spectral correlations

KW - halogen bond

KW - ACTIVATION

KW - non-covalent interactions

KW - MECHANISM

KW - MOLECULAR-STRUCTURE

KW - HYDROGEN-BOND

KW - spectral correlations

KW - CRYSTAL

KW - NONCOVALENT INTERACTIONS

KW - SUBSTITUENT

KW - ANION RECEPTORS

KW - P-31 NMR spectroscopy

KW - GENERATION

KW - phosphine oxide

KW - MODULATION

UR - http://www.scopus.com/inward/record.url?scp=85082030666&partnerID=8YFLogxK

U2 - 10.3390/molecules25061406

DO - 10.3390/molecules25061406

M3 - Article

C2 - 32204523

AN - SCOPUS:85082030666

VL - 25

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 6

M1 - 1406

ER -

ID: 52885198

Phosphine oxides as spectroscopic halogen bond descriptors: IR and NMR correlations with interatomic distances and complexation energy

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