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

被引：28

作者：

Daszkiewicz, Marek ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Low Temp & Struct Res, PL-50950 Wroclaw, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2013年 / 1032卷

关键词：

Triazole; PED; DFT; Protonation; Tautomeric equilibrium constants; Hybrid materials; MOLECULAR-STRUCTURE; TAUTOMERISM; SPECTRA; RAMAN; DFT; IR; DATABASE;

D O I：

10.1016/j.molstruc.2012.07.048

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：

New hybrid organic-inorganic compound, bis(1,4-H-2-1,2,4-triazolium) hexachloridostannate(IV) monohydrate, [(1,4H(2)t)(2)SnCI6]center dot H2O crystallizes in P2(1)/c space group. Weak hydrogen bonds exist in the structure. The route of protonation of the 1,2,4-triazole and tautomer equilibrium constants for the cationic forms were theoretically studied by means of B3LYP/6-31G* method. The 1,4H(2)t(+) cation turned out to be the most stable form of mono-protonated species. Calculated IR and Raman spectra for 1,4H(2)t(+) cation (gas phase) are in very good agreement with the experimental data. Infrared and Raman bands were assigned on the basis of FED analysis. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：56 / 61

页数：6

共 43 条

[1] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] New software for searching the Cambridge Structural Database and visualizing crystal structures [J].

Bruno, IJ ;

Cole, JC ;

Edgington, PR ;

Kessler, M ;

Macrae, CF ;

McCabe, P ;

Pearson, J ;

Taylor, R .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :389-397

[4] Crystal and molecular structure of 1,2,4-triazolium chloride and its salt with antimony trichloride-bis(1,2,4-triazolium) pentachloroantimonate(III)-1,2,4-triazolium chloride [J].

Bujak, M ;

Zaleski, J .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2002, 57 (02) :157-164

[5]

Buzdar Aman U, 2002, Expert Rev Anticancer Ther, V2, P623, DOI 10.1586/14737140.2.6.623

[6] 4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: Synthesis, experimental and theoretical characterization [J].

Cansiz, Ahmet ;

Orek, Cahit ;

Koparir, Metin ;

Koparir, Pelin ;

Cetin, Ahmet .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 91 :136-145

[7] 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

[8] 3-Amino-1,2,4-triazolium ion in [24(3at)]Cl and [24(3at)]2SnCl6•H2O• Comparative X-ray, vibrational and theoretical studies [J].

Daszkiewicz, Marek ;

Marchewka, Mariusz K. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 95 :204-212

[9] Complex hydrogen bonding patterns in bis(2-aminopyrimidinium) selenate monohydrate. Interrelation among graph-set descriptors [J].

Daszkiewicz, Marek .

STRUCTURAL CHEMISTRY, 2012, 23 (02) :307-313

[10] GRAPH-SET ANALYSIS OF HYDROGEN-BOND PATTERNS IN ORGANIC-CRYSTALS [J].

ETTER, MC ;

MACDONALD, JC ;

BERNSTEIN, J .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1990, 46 :256-262

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