TY - JOUR

T1 - Tetrachloromethane as halogen bond donor toward metal-bound halides

AU - Zelenkov , Lev E.

AU - Ivanov , Daniil M.

AU - Avdontceva , Margarita S.

AU - S., Novikov Alexander

AU - Bokach , Nadezhda A.

N1 - M1 - 0

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.

AB - Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.

KW - DFT

KW - QTAIM

KW - halogen bonding

KW - platinum(II) complexes

KW - tetrachloromethane

UR - http://www.scopus.com/inward/record.url?scp=85052972480&partnerID=8YFLogxK

U2 - 10.1515/zkri-2018-2111

DO - 10.1515/zkri-2018-2111

M3 - Article

VL - 234

SP - 9

EP - 17

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 1

ER -