Structural and theoretical studies of a new hexachlorostannate: (C7H10NO)2[SnCl6]•2H2O

被引：4

作者：

Harchani, Ali ^{[1
]}

Samolova, Erika ^{[2
,3
]}

Dusek, Michal ^{[2
]}

Haddad, Amor ^{[1
]}

机构：

[1] Univ Monastir, Fac Sci Monastir, Lab Mat Cristallochim & Thermodynam Appl, Monastir 5000, Tunisia

[2] Inst Phys ASCR, Slovance 2, Prague 18221 8, Czech Republic

[3] Pavol Jozef Safarik Univ Kosice, Dept Inorgan Chem, Srobarova 2, Kosice 04154, Slovakia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2019年 / 1197卷

关键词：

Hexachlorostannate; Synthesis; Crystal structure; Hirshfeld surface analysis; DFT calculations; MOLECULAR-STRUCTURE; HALIDE PEROVSKITES; CRYSTAL-STRUCTURE; METAL HALIDES; HEXACHLORIDOSTANNATE(IV); COMPLEXES; SPECTRA; PROGRAM; DFT;

D O I：

10.1016/j.molstruc.2019.07.111

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, the study of the structure and theoretical properties of a new hexachlorostannate: (C7H10NO)(2) [SnCl6]center dot 2H(2)O (1) are reported. The compound crystallizing in the monoclinic P2(1)/c space group was synthesized using solution method and characterized by single-crystal X-ray diffraction analysis. The Hirshfeld Surface analysis of intermolecular interactions confirmed that the hydrogen bonds: Cl center dot center dot center dot H, H center dot center dot center dot Cl, H center dot center dot center dot O/H center dot center dot center dot O and H center dot center dot center dot H contacts play a dominant role in the crystal structure of the investigated compound. The results of electronic structure analysis and the molecular modelling using the charges distribution allowed classifying this compound as a semiconductor with good electrophilic and nucleophilic reactivity. (C) 2019 Elsevier B.V. All rights reserved.

引用

页码：707 / 713

页数：7

共 29 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

[2] Bis(1-phenylethylammonium) hexachloridostannate(IV) and bis(2-phenylethylammonium) hexachloridostannate(IV) [J].

Billing, David G. ;

Lemmerer, Andreas ;

Rademeyer, Melanie .

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2007, 63 (03) :M101-M104

[3]

Brandenburg K., 2005, DIAMOND. Version 3

[4] Ru(II)- and Pt(II)-catalyzed cycloisomerization of ω-aryl-1-alkynes.: Generation of carbocationic species from alkynes and transition metal halides and its interception by an aromatic ring [J].

Chatani, N ;

Inoue, H ;

Ikeda, T ;

Murai, S .

JOURNAL OF ORGANIC CHEMISTRY, 2000, 65 (16) :4913-4918

[5] FAR-INFRARED SPECTRA OF METAL-HALIDE COMPLEXES OF PYRIDINE AND RELATED LIGANDS [J].

CLARK, RJH ;

WILLIAMS, CS .

INORGANIC CHEMISTRY, 1965, 4 (03) :350-&

[6] CHEMISTRY OF POLYNUCLEAR METAL HALIDES .6. MAGNETIC SUSCEPTIBILITY STUDIES OF SOME NIOBIUM AND TANTALUM HALIDE CLUSTER DERIVATIVES [J].

CONVERSE, JG ;

MCCARLEY, RE .

INORGANIC CHEMISTRY, 1970, 9 (06) :1361-&

[7] Crystal structure, vibrational and theoretical studies of bis(1,4-H2-1,2,4-triazolium) hexachloridostannate(IV) monohydrate [J].

Daszkiewicz, Marek .

JOURNAL OF MOLECULAR STRUCTURE, 2013, 1032 :56-61

[8] Crystal structure, vibrational and theoretical studies of bis(4-amino-1,2,4-triazolium) hexachloridostannate(IV) [J].

Daszkiewicz, Marek ;

Marchewka, Mariusz K. .

JOURNAL OF MOLECULAR STRUCTURE, 2012, 1017 :90-97

[9] Synthesis, spectroscopic characterization and X-ray crystallographic studies of trans-[PtCl2(PEt3)(PySOR)] complexes, where PySOR=(2-methylsulphinyl)-pyridine and (2-n-propylsulphinyl)pyridine [J].

de Sousa, GF ;

Filgueiras, CAL ;

Mascarenhas, YP ;

de Azevedo, WF .

TRANSITION METAL CHEMISTRY, 2002, 27 (04) :433-436

[10] CIS-[1,2-BIS(PROPYLSULFINYL)ETHANE-S,S']DICHLOROPLATINUM(II) [J].

DEAZEVEDO, WF ;

MASCARENHAS, YP ;

DESOUSA, GF ;

FILGUEIRAS, CAL .

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1995, 51 (pt 4) :619-621

← 1 2 3 →