TY - JOUR

T1 - Halogen and chalcogen bonding in dichloromethane solvate of cyclometalated iridium(III) isocyanide complex

AU - Kinzhalov, Mikhail A.

AU - Eremina, Anzhelika A.

AU - Ivanov, Daniil M.

AU - Novikov, Alexander S.

AU - Katlenok, Evgeniy A.

AU - Balashev, Konstantin P.

AU - Suslonov, Vitalii V.

N1 - Funding Information: Acknowledgment: This work was supported by Russian Foundation for Basic Research (projects 16-33-60123 for experimental work and 16-33-60063 for theoretical calculations), and all authors are grateful to RFBR for support of their studies. Physicochemical studies were performed at the Center for X-ray Diffraction Studies, Center for Magnetic Resonance, Center for Chemical Analysis and Materials Research (all belong to Saint Petersburg State University). The authors declare no competing financial interests. Publisher Copyright: © 2017 Walter de Gruyter GmbH, Berlin/Boston 2017. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2017/11/27

Y1 - 2017/11/27

N2 - Solvent-rich dichloromethane solvate of cis-[Ir(bptz)2(CNXyl)2]BF4 (3, bptz is cyclometallated 4-(4-bromophenyl)-2-methylthiazole) is prepared via the reaction of chloro-bridged dimer [Ir(bptz)2(μ-Cl)]2 (1) with 2,6-dimethylphenyl isocyanide (CNXyl, 2) and AgBF4. Single crystal X-ray diffraction on the 3·31/4CH2Cl2 solvate showed the presence of numerous non-covalent interactions, including the C-S···F-B chalogen bonding (ChB), the C-Br···Br-C, C-Cl···Br-C, and C-Cl···S(C)-C halogen bonding (XB), and the C-H···F-B hydrogen bonding (HB). The nature of these short contacts was explored both experimentally by single-crystal X-ray diffraction and theoretically by DFT calculations on the empirical geometries followed by Bader's topological electron density distribution analysis. The evaluated energies of XBs and ChBs are in range 1.3-2.2 kcal/mol indicating the non-covalent nature of the contacts.

AB - Solvent-rich dichloromethane solvate of cis-[Ir(bptz)2(CNXyl)2]BF4 (3, bptz is cyclometallated 4-(4-bromophenyl)-2-methylthiazole) is prepared via the reaction of chloro-bridged dimer [Ir(bptz)2(μ-Cl)]2 (1) with 2,6-dimethylphenyl isocyanide (CNXyl, 2) and AgBF4. Single crystal X-ray diffraction on the 3·31/4CH2Cl2 solvate showed the presence of numerous non-covalent interactions, including the C-S···F-B chalogen bonding (ChB), the C-Br···Br-C, C-Cl···Br-C, and C-Cl···S(C)-C halogen bonding (XB), and the C-H···F-B hydrogen bonding (HB). The nature of these short contacts was explored both experimentally by single-crystal X-ray diffraction and theoretically by DFT calculations on the empirical geometries followed by Bader's topological electron density distribution analysis. The evaluated energies of XBs and ChBs are in range 1.3-2.2 kcal/mol indicating the non-covalent nature of the contacts.

KW - chalogen bonding

KW - cyclometalated iridium(III) complex

KW - halogen bonding

KW - isocyanide complex

KW - non-covalent interactions

UR - http://www.scopus.com/inward/record.url?scp=85037063937&partnerID=8YFLogxK

U2 - 10.1515/zkri-2017-2065

DO - 10.1515/zkri-2017-2065

M3 - Article

AN - SCOPUS:85037063937

VL - 232

SP - 797

EP - 805

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 12

ER -