X-Ray Diffraction and DFT Calculation Elucidation of the Jahn–Teller Effect Observed in Mn(dibenzoylmethanato)3

2014 ◽  
Vol 44 (7) ◽  
pp. 352-359 ◽  
Author(s):  
Roxanne Freitag ◽  
Theuns J. Muller ◽  
Jeanet Conradie
Keyword(s):  
Dft Calculation ◽  
Teller Effect ◽  
X Ray Diffraction ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Effect

Preparation and Crystal Structure of a New Lithium Vanadium Fluoride Li2VF6 with Trirutile-type Structure

2013 ◽  
Vol 68 (2) ◽  
pp. 121-126 ◽  
Author(s):  
Suliman Nakhal ◽  
Dominik Weber ◽  
Martin Lerch
Keyword(s):  
Crystal Structure ◽  
Lithium Fluoride ◽  
Lattice Parameters ◽  
Type Structure ◽  
Teller Effect ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Effect

A new lithium vanadium fluoride Li2VF6 was prepared by reacting lithium fluoride LiF with vanadium tetrafluoride VF4 in a monel capsule at 500 °C. The crystal structure has been determined by means of powder X-ray diffraction. Trirutile-type dilithium hexafluorovanadate(IV) crystallizes in the tetragonal space group P42/mnmwith lattice parameters a=459.99(1), b=459:99(1), c=896.64(2) pm. The presence of a Jahn-Teller effect is discussed.

Jahn-Teller Effect in Circulenes: X-ray Diffraction Study of Coronene and Corannulene Radical Anions

2012 ◽  
Vol 18 (49) ◽  
pp. 15753-15760 ◽  
Author(s):  
Alexander S. Filatov ◽  
Natalie J. Sumner ◽  
Sarah N. Spisak ◽  
Alexander V. Zabula ◽  
Andrey Yu. Rogachev ◽  
...  
Keyword(s):  
Diffraction Study ◽  
Teller Effect ◽  
Radical Anions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Effect

Cu(II) and Zn(II) Complexes with an N- and O-Donor Ligand: Structural Characterization, Jahn-Teller Effect and Fluorescence

2013 ◽  
Vol 68 (2) ◽  
pp. 147-154 ◽  
Author(s):  
Hai-Wei Kuai ◽  
Xiao-Chun Cheng ◽  
Xiao-Hong Zhu
Keyword(s):  
Structural Features ◽  
Chain Structure ◽  
Influential Factors ◽  
Teller Effect ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
Donor Ligand ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
A Chain

Cu(II) and Zn(II) salts react with 5-(1H-benzotriazol-1-ylmethyl)isophthalic acid (H2L) under hydrothermal conditions to yield two new complexes [Cu(L)(DMF)(H2O)] (1) and [Zn(L)] (2) [DMF=N,N-dimethylformamide], which have been characterized by single-crystal and powder X-ray diffraction, IR, elemental and thermogravimetric analyses. As a result, 1 shows a chain structure, further linked together by hydrogen bonding and π-π interactions to give rise to a 3D supramolecular framework. Complex 2 is a binodal (3,6)-connected 2D kgd network with (43)2(46.66.83) topology. The influential factors of synthetic strategies on coordination modes of the ligand and structures of the resulting complexes are embodied in the study. Significantly, 1 has structural features consistent with the Jahn-Teller effect. Furthermore, the fluorescence properties of 2 were preliminarily investigated.

scholarly journals THE SYNTHESIS OF COPPER(II)-CONTAINING 1,2,4-TRIAZOLE COMPLEXES

2017 ◽  
pp. 35-36
Author(s):  
I. Petrenko ◽  
D. Khomenko ◽  
R. Doroschuk ◽  
R. Lampeka
Keyword(s):  
Coordination Compounds ◽  
Coordination Complexes ◽  
Octahedral Complex ◽  
Tetragonal Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Mononuclear Complexes ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Metal Ligand

Methods of the synthesis of the copper(II) containing 3-(2-pyridinyl)-1H-1,2,4-triazole complexes are reported. Systematic studies were devoted to the investigating an importance of triethylamine towards the сomplexation. The various coordination modes that have been observed in complexes were discussed. We noticed the correlations of coordination complexes structure and the metal-ligand correlation. Two mononuclear complexes and one dinuclear complex of a 2:2 composition were obtained. The deprotonation of the ligand in the complex namely [Cu(L)2](H2O)2 was eased by adding triethylamine. The octahedral complex [Cu(HL)2(NO3)](NO3) was synthesized without triethylamine. In excess of ligands, mononuclear coordination compounds formed mostly. By adding the equal to ligand amount of triethylamine we obtained complex in a lower tetragonal symmetry. Deprotonated triazole is the high field ligand, therefore, due to the Jahn–Teller effect, square coordination is more desirable. In all coordination compounds formation of the 5-membered chelate cycle realizes through a pyridine-triazole binding site.The structures of three complexes have been determined by single crystal X-ray diffraction.

Über Oxocuprate, XIV Zur Kristallchemie von Sr2Cu3O4Cl2.

1976 ◽  
Vol 31 (4) ◽  
pp. 405-407 ◽  
Author(s):  
Bernd Grande ◽  
Hanskarl Müller-Buschbaum
Keyword(s):  
Single Crystal ◽  
Teller Effect ◽  
Space Group ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Group D ◽  
Octahedral Distortion

The new compound Sr2Cu3O4Cl3 was prepared in melts of SrCl2. A single crystal X-ray examination (a = 546.2, c =1259.1 pm, space group D174h-I 4/mmm) shows that the octahedral distortion of the [Cu3O4Cl2]4--network cannot be explained only by the JAHN-TELLER effect.

Kristallstruktur, thermische Zersetzung und Schwingungsspektrum von Ethylendiammonium-pentafluoromanganat(III), enH2MnF5 / Crystal Structure, Thermal Decomposition and Vibrational Spectrum of Ethylenediammonium-pentafluoromanganate(III), enH2MnF5

1992 ◽  
Vol 47 (6) ◽  
pp. 789-794 ◽  
Author(s):  
Ursula Bentrup ◽  
Ludger Schröder ◽  
Werner Massa
Keyword(s):  
Crystal Structure ◽  
Thermal Decomposition ◽  
Hydrogen Bonds ◽  
Vibrational Spectrum ◽  
Single Crystals ◽  
X Ray Diffraction ◽  
Decomposition Products ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Effect

Single crystals of enH2MnF5 (en = ethylenediamine) have been prepared from aqueous HF solution and the crystal structure was determined by X-ray diffraction: space group Cccm, Z = 16, a = 1710.5(4), b = 1799.2(4), c = 847.8(2) pm, R/wR = 0.040/0.028 for 977 reflections. The structure consists of kinked [MnF5]2-- chains built by MnF6 octahedra sharing trans vertices (angles Mn-F-Mn 161.2 and 157.8°). The bridging Mn-Fax bonds are strongly elongated by the Jahn-Teller effect (mean Mn-Fax 215.4, Mn-F 183.8 pm). Each of the enH22+ cations is connected to four anionic chains by hydrogen bonds forming a 3 D network. Thermal decomposition occurs between 200 and 380 °C in two steps giving finally MnF2. The IR spectra of enH2MnF5 and its decomposition products are reported.

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