Structure-directing interplay between tetrel and halogen bonding in co-crystal of lead(II) diethyldithiocarbamate with tetraiodoethylen

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Structure-directing interplay between tetrel and halogen bonding in co-crystal of lead(II) diethyldithiocarbamate with tetraiodoethylen. / Зеленков, Лев Евгеньевич ; Иванов, Даниил Михайлович; Тюменцев, Илья; Изотова, Юлия Анверовна; Кукушкин, Вадим Юрьевич ; Бокач, Надежда Арсеньевна.

в: International Journal of Molecular Sciences, Том 23, № 19, 11870, 22.10.2022.

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

BibTeX

@article{9433f8c12c584d25b4ecb3eebd482722,

title = "Structure-directing interplay between tetrel and halogen bonding in co-crystal of lead(II) diethyldithiocarbamate with tetraiodoethylen",

abstract = "The co-crystallization of the lead(II) complex [Pb(S 2CNEt 2) 2] with tetraiodoethylene (C 2I 4) gave the co-crystal, [Pb(S 2CNEt 2) 2]∙½C 2I 4, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S 2CNEt 2) 2]. The supramolecular organization of the co-crystal is largely determined by an interplay between Pb⋯S tetrel bonding (TeB) and I⋯S halogen bonding (HaB) with comparable contributions from these non-covalent contacts; the TeBs observed in the parent complex, [Pb(S 2CNEt 2) 2], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S 2CNEt 2) 2]∙½C 2I 4, revealed the non-covalent nature of the Pb⋯S TeB (−5.41 and −7.78 kcal/mol) and I⋯S HaB (−7.26 and −11.37 kcal/mol) interactions and indicate that in the co-crystal these non-covalent forces are similar in energy. ",

keywords = "NCI, QTAIM, halogen bonding, lead(II) dithicarbamates, non-covalent interactions, tetrel bonding, Ditiocarb, Halogens/chemistry, Lead, Models, Molecular, Hydrocarbons, Iodinated",

author = "Зеленков, {Лев Евгеньевич} and Иванов, {Даниил Михайлович} and Илья Тюменцев and Изотова, {Юлия Анверовна} and Кукушкин, {Вадим Юрьевич} and Бокач, {Надежда Арсеньевна}",

note = "Publisher Copyright: {\textcopyright} 2022 by the authors.",

year = "2022",

month = oct,

day = "22",

doi = "10.3390/ijms231911870",

language = "English",

volume = "23",

journal = "International Journal of Molecular Sciences",

issn = "1422-0067",

publisher = "MDPI AG",

number = "19",

}

RIS

TY - JOUR

T1 - Structure-directing interplay between tetrel and halogen bonding in co-crystal of lead(II) diethyldithiocarbamate with tetraiodoethylen

AU - Зеленков, Лев Евгеньевич

AU - Иванов, Даниил Михайлович

AU - Тюменцев, Илья

AU - Изотова, Юлия Анверовна

AU - Кукушкин, Вадим Юрьевич

AU - Бокач, Надежда Арсеньевна

PY - 2022/10/22

Y1 - 2022/10/22

N2 - The co-crystallization of the lead(II) complex [Pb(S 2CNEt 2) 2] with tetraiodoethylene (C 2I 4) gave the co-crystal, [Pb(S 2CNEt 2) 2]∙½C 2I 4, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S 2CNEt 2) 2]. The supramolecular organization of the co-crystal is largely determined by an interplay between Pb⋯S tetrel bonding (TeB) and I⋯S halogen bonding (HaB) with comparable contributions from these non-covalent contacts; the TeBs observed in the parent complex, [Pb(S 2CNEt 2) 2], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S 2CNEt 2) 2]∙½C 2I 4, revealed the non-covalent nature of the Pb⋯S TeB (−5.41 and −7.78 kcal/mol) and I⋯S HaB (−7.26 and −11.37 kcal/mol) interactions and indicate that in the co-crystal these non-covalent forces are similar in energy.

AB - The co-crystallization of the lead(II) complex [Pb(S 2CNEt 2) 2] with tetraiodoethylene (C 2I 4) gave the co-crystal, [Pb(S 2CNEt 2) 2]∙½C 2I 4, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S 2CNEt 2) 2]. The supramolecular organization of the co-crystal is largely determined by an interplay between Pb⋯S tetrel bonding (TeB) and I⋯S halogen bonding (HaB) with comparable contributions from these non-covalent contacts; the TeBs observed in the parent complex, [Pb(S 2CNEt 2) 2], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S 2CNEt 2) 2]∙½C 2I 4, revealed the non-covalent nature of the Pb⋯S TeB (−5.41 and −7.78 kcal/mol) and I⋯S HaB (−7.26 and −11.37 kcal/mol) interactions and indicate that in the co-crystal these non-covalent forces are similar in energy.

KW - NCI

KW - QTAIM

KW - halogen bonding

KW - lead(II) dithicarbamates

KW - non-covalent interactions

KW - tetrel bonding

KW - Ditiocarb

KW - Halogens/chemistry

KW - Lead

KW - Models, Molecular

KW - Hydrocarbons, Iodinated

UR - http://www.scopus.com/inward/record.url?scp=85139929089&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/170d0505-7493-309d-87f3-20adbece3950/

U2 - 10.3390/ijms231911870

DO - 10.3390/ijms231911870

M3 - Article

C2 - 36233178

VL - 23

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

SN - 1422-0067

IS - 19

M1 - 11870

ER -

ID: 100021947