Hydrogen vs. halogen bonding in crystals of 2,5-dibromothiophene-3-carboxylic acid derivatives

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Hydrogen vs. halogen bonding in crystals of 2,5-dibromothiophene-3-carboxylic acid derivatives. / Байков, Сергей Валентинович ; Семенов, Артем Валерьевич ; Преснухина, София Игоревна ; Новиков, Александр Сергеевич ; Боярский, Вадим Павлович.

в: Journal of Molecular Structure, Том 1260, 132785, 15.07.2022.

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

BibTeX

@article{75bda7fbc1e74dd19e86b00991cd4910,

title = "Hydrogen vs. halogen bonding in crystals of 2,5-dibromothiophene-3-carboxylic acid derivatives",

abstract = "The competition between hydrogen (HB) and halogen (HaB) bonding in crystal structures of 2,5-dibromothiophene-3-carboxylic acid derivatives such as amides, esters, hydrazide and hydroxamic acid was studied by the analysis of both literature and newly obtained X-ray structures. It was found that the oxygen atom of carbonyl group either is involved in Br···O HaB or form NH···O HB with acidic protons of amide moieties and the latter interaction is more preferably. Theoretical calculations including topological analyses of the electron density distribution (QTAIM) and noncovalent interactions (NCI) approach were performed to prove the existence of these interactions and clarify their noncovalent nature.",

author = "Байков, {Сергей Валентинович} and Семенов, {Артем Валерьевич} and Преснухина, {София Игоревна} and Новиков, {Александр Сергеевич} and Боярский, {Вадим Павлович}",

note = "Publisher Copyright: {\textcopyright} 2022",

year = "2022",

month = jul,

day = "15",

doi = "10.1016/j.molstruc.2022.132785",

language = "English",

volume = "1260",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Hydrogen vs. halogen bonding in crystals of 2,5-dibromothiophene-3-carboxylic acid derivatives

AU - Байков, Сергей Валентинович

AU - Семенов, Артем Валерьевич

AU - Преснухина, София Игоревна

AU - Новиков, Александр Сергеевич

AU - Боярский, Вадим Павлович

PY - 2022/7/15

Y1 - 2022/7/15

N2 - The competition between hydrogen (HB) and halogen (HaB) bonding in crystal structures of 2,5-dibromothiophene-3-carboxylic acid derivatives such as amides, esters, hydrazide and hydroxamic acid was studied by the analysis of both literature and newly obtained X-ray structures. It was found that the oxygen atom of carbonyl group either is involved in Br···O HaB or form NH···O HB with acidic protons of amide moieties and the latter interaction is more preferably. Theoretical calculations including topological analyses of the electron density distribution (QTAIM) and noncovalent interactions (NCI) approach were performed to prove the existence of these interactions and clarify their noncovalent nature.

AB - The competition between hydrogen (HB) and halogen (HaB) bonding in crystal structures of 2,5-dibromothiophene-3-carboxylic acid derivatives such as amides, esters, hydrazide and hydroxamic acid was studied by the analysis of both literature and newly obtained X-ray structures. It was found that the oxygen atom of carbonyl group either is involved in Br···O HaB or form NH···O HB with acidic protons of amide moieties and the latter interaction is more preferably. Theoretical calculations including topological analyses of the electron density distribution (QTAIM) and noncovalent interactions (NCI) approach were performed to prove the existence of these interactions and clarify their noncovalent nature.

UR - http://www.scopus.com/inward/record.url?scp=85126346927&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2022.132785

DO - 10.1016/j.molstruc.2022.132785

M3 - Article

VL - 1260

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

M1 - 132785

ER -

ID: 93324305