Experimental and theoretical study of Pb⋯S and Pb⋯O σ-hole interactions in the crystal structures of Pb(ii) complexes

We report here the synthesis of two new Pb(ii) compounds in which the lead center is coordinated by organic ligands via S and O donor atoms. Remarkably, in both compounds the Pb coordination is hemidirectional, which facilitates the approach of extra donors to establish interactions at longer distances. Such interactions are of σ-hole nature between the Pb and O/S atoms, acting as Lewis acid and bases, respectively. Interestingly, the Pb⋯S/O distances are closer to the sum of the covalent radii than to the van der Waals ones, which suggests a considerably strong interaction. We have performed a structural analysis of the crystal structures as well as a theoretical analysis based on DFT calculations to gain deeper insight into the origin and features of these σ-hole interactions. Moreover, the nature of the Pb⋯S/O interactions have been further analysed by means of AIM, MEP and NBO calculations. © 2019 The Royal Society of Chemistry.

Авторы
Velásquez J.D.1 , Mahmoudi G. 2 , Zangrando E.3 , Gurbanov A.V. 4, 5 , Zubkov F.I. 6 , Zorlu Y.7 , Masoudiasl A.2 , Echeverría J.1
Журнал
Издательство
Royal Society of Chemistry
Номер выпуска
40
Язык
Английский
Страницы
6018-6025
Статус
Опубликовано
Том
21
Год
2019
Организации
  • 1 Departament de Química Inorgànica i Orgànica, Institut de Química Teòrica i Computacional (IQTC-UB), Universitat de Barcelona Martí i, Franquès 1-11, Barcelona, 08028, Spain
  • 2 Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran
  • 3 Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. Giorgieri 1, Trieste, 34127, Italy
  • 4 Centro de Química Estrutural, Complexo i, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, Lisbon, 1049-001, Portugal
  • 5 Department of Chemistry, Baku State University, Z. Khalilov Str. 23, Baku, AZ1148, Azerbaijan
  • 6 Organic Chemistry Department, RUDN University, Miklukho-Maklaya str. 6, Moscow, 117198, Russian Federation
  • 7 Department of Chemistry, Gebze Technical University, Gebze, Turkey
Ключевые слова
Chelation; Coordination reactions; Van der Waals forces; Covalent radii; DFT calculation; Hole interactions; Organic ligands; Pb complexes; Strong interaction; Theoretical study; Van der waals; Lead compounds
Дата создания
24.12.2019
Дата изменения
24.12.2019
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/55582/