TY - JOUR

T1 - Strong metallophilic interactions in nickel coordination compounds

AU - Novikov, Alexander S.

N1 - Funding Information: This work has been supported by the Russian Foundation for Basic Research (project 16-33-60063). Author thanks Saint Petersburg State University and Santander Bank for the opportunity to conduct a scientific internship at the Instituto Superior Técnico, Universidade de Lisboa (Lisbon, Portugal). Appendix A

PY - 2018/11/1

Y1 - 2018/11/1

N2 - The upper limit for energy of strongest and extremely short metallophilic interactions Ni⋯Ni in nickel coordination compounds and their supramolecular associates obtained from the Cambridge Structural Database has been estimated by using DFT calculations followed by the topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method) in accordance with Espinosa's or Vener's approaches. The covalent contribution in all discussed ligand-supported contacts Ni⋯Ni is significant, whereas majority of ligand-unsupported metallophilic interactions Ni⋯Ni have purely non-covalent nature. The upper limit for energy of studied strong metallophilic interactions in nickel coordination compounds is 23 and 6 kcal/mol (ligand-supported and ligand-unsupported cases, respectively). All studied ligand-supported and ligand-unsupported metallophilic interactions Ni⋯Ni have attractive nature.

AB - The upper limit for energy of strongest and extremely short metallophilic interactions Ni⋯Ni in nickel coordination compounds and their supramolecular associates obtained from the Cambridge Structural Database has been estimated by using DFT calculations followed by the topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method) in accordance with Espinosa's or Vener's approaches. The covalent contribution in all discussed ligand-supported contacts Ni⋯Ni is significant, whereas majority of ligand-unsupported metallophilic interactions Ni⋯Ni have purely non-covalent nature. The upper limit for energy of studied strong metallophilic interactions in nickel coordination compounds is 23 and 6 kcal/mol (ligand-supported and ligand-unsupported cases, respectively). All studied ligand-supported and ligand-unsupported metallophilic interactions Ni⋯Ni have attractive nature.

KW - Nickel, Non-covalent interactions, Metallophilic interactions, DFT, QTAIM

KW - Metallophilic interactions

KW - DFT

KW - Nickel

KW - Non-covalent interactions

KW - QTAIM

KW - HALIDES

KW - ELEMENTS

KW - DESIGN

KW - COMPLEXES

KW - GENERATION

UR - http://www.scopus.com/inward/record.url?scp=85051130026&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/strong-metallophilic-interactions-nickel-coordination-compounds

U2 - 10.1016/j.ica.2018.08.002

DO - 10.1016/j.ica.2018.08.002

M3 - Article

VL - 483

SP - 21

EP - 25

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

SN - 0020-1693

ER -