Research output: Contribution to journal › Article › peer-review
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.
In: International Journal of Molecular Sciences, Vol. 23, No. 19, 11870, 22.10.2022.Research output: Contribution to journal › Article › peer-review
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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
N1 - Publisher Copyright: © 2022 by the authors.
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