Halogen and hydrogen bonding in cis-dichlorobis(propionitrile)platinum(II) chloroform monosolvate

被引：15

作者：

Afanasenko, Anastasiia M. ^{[1
]}

Avdontceva, Margarita S. ^{[2
]}

Novikov, Alexander S. ^{[1
]}

Chulkova, Tatiana G. ^{[1
]}

机构：

[1] St Petersburg State Univ, Inst Chem, Univ Sky Pr 26, St Petersburg, Russia

[2] St Petersburg State Univ, Inst Earth Sci, Univ Skaya Nab 7-9, St Petersburg, Russia

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS | 2016年 / 231卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

DFT calculations; halogen bonding; hydrogen bonding; weak intermolecular interactions; X-ray study; INTERMOLECULAR INTERACTIONS; CRYSTAL-STRUCTURES; COMPLEXES; CIS; BR;

D O I：

10.1515/zkri-2016-1948

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The weak intermolecular noncovalent interactions in the solvate cis-[PtCl2(C2H5CN)(2)]center dot CHCl3 were studied by XRD and DFT methods. Special attention was paid to a chloroform molecule as a potential donor of both hydrogen and halogen bonds. On the one hand, the H atom of chloroform links two Cl atoms of cis-[PtCl2(C2H5CN)(2)] (H-chloroform -Cl-complex (2.660 angstrom, 2.811 angstrom)), and on the other side, the weak Cl-chloroform -Cl-complex (3.247 and 3.497 angstrom) interactions were found. According to DFT calculation, only the H-chloroform -Cl-complex (2.660 and 2.811 angstrom) and Cl-chloroform -Cl-complex (3.247 angstrom) interactions can be classified as weak noncovalent bonds, whereas the contacts Cl-chloroform -C-nitrile (3.391 angstrom) and -Cl-chloroform -Cl-complex (3.497 angstrom) are due to the crystal packing effect.

引用

页码：435 / 440

页数：6

共 30 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].

ANDRAE, D ;

HAUSSERMANN, U ;

DOLG, M ;

STOLL, H ;

PREUSS, H .

THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141

[2]

[Anonymous], 2012, CRYSALIS PRO

[3] ATOMS IN MOLECULES [J].

BADER, RFW .

ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15

[4] Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals [J].

Burns, Lori A. ;

Vazquez-Mayagoitia, Alvaro ;

Sumpter, Bobby G. ;

Sherrill, C. David .

JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (08)

[5] Fine-tuning halogen bonding properties of diiodine through halogen-halogen charge transfer -extended [Ru(2,2′-bipyridine)(CO)2X2]•I2 systems (X = Cl, Br, I) [J].

Ding, Xin ;

Tuikka, Matti J. ;

Hirva, Pipsa ;

Kukushkin, Vadim Yu. ;

Novikov, Alexander S. ;

Haukka, Matti .

CRYSTENGCOMM, 2016, 18 (11) :1987-1995

[6] Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities [J].

Espinosa, E ;

Molins, E ;

Lecomte, C .

CHEMICAL PHYSICS LETTERS, 1998, 285 (3-4) :170-173

[7] Experimental and Theoretical Study of the Br•••N Halogen Bond in Complexes of 1,4-Dibromotetrafluorobenzene with Dipyridyl Derivatives [J].

Forni, Alessandra .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (14) :3403-3412

[8]

Frisch M. J., 2010, Gaussian 09, Revision C.01, Gaussian, Inc

[9] Cooperativity halogen bonding effect -: Ab initio calculations on H2CO...(C1F)n complexes [J].

Grabowski, Slawomir J. ;

Bilewicz, Elzbieta .

CHEMICAL PHYSICS LETTERS, 2006, 427 (1-3) :51-55

[10] Halogen bonding between metal centers and halocarbons [J].

Ivanov, Daniil M. ;

Novikov, Alexander S. ;

Ananyev, Ivan V. ;

Kirina, Yulia V. ;

Kukushkin, Vadim Yu. .

CHEMICAL COMMUNICATIONS, 2016, 52 (32) :5565-5568

← 1 2 3 →