The solid state structures of the high and low temperature phases of dimethylcadmium

2016 ◽  
Vol 52 (66) ◽  
pp. 10144-10146 ◽  
Author(s):  
Felix Hanke ◽  
Sarah Hindley ◽  
Anthony C. Jones ◽  
Alexander Steiner
Keyword(s):  
Solid State ◽  
Low Temperature ◽  
Dft Calculations ◽  
Methyl Groups ◽  
X Ray ◽  
Solid State Structures

X-ray structures and DFT calculations show that the HT phase is of Me2Cd is two-dimensionally disordered, while the LT phase is ordered. Both phases contain linearly coordinated cadmium atoms; methyl groups are staggered in the HT form and eclipsed in the LT-form.

Atom Assignment in Solid-State Structures on the Basis of X-ray Crystallography and DFT Calculations – A Case Study on a Molecular Cu–Sb Alloy

2006 ◽  
Vol 2006 (6) ◽  
pp. 1127-1129 ◽  
Author(s):  
Reinhart Ahlrichs ◽  
Dieter Fenske ◽  
Alexander Rothenberger ◽  
Claudia Schrodt ◽  
Stephan Wieber
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Solid State Structures

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

scholarly journals Simple Methylcadmium Alkoxides

2007 ◽  
Vol 62 (10) ◽  
pp. 1339-1342 ◽  
Author(s):  
Surajit Jana ◽  
Tania Pape ◽  
Norbert W. Mitzel
Keyword(s):  
Mass Spectrometry ◽  
Solid State ◽  
Molecular Formula ◽  
Equimolar Ratio ◽  
X Ray ◽  
X Ray Crystallography ◽  
Elemental Analyses ◽  
Solid State Structures ◽  
Structural Aspects ◽  
C Nmr

The reaction of dimethylcadmium with alcohols R-OH in equimolar ratio leads to the formation of tetrameric methylcadmium alkoxides with molecular formula [(MeCd)4 (OR)4] [R = Me (1), Et (2) and iPr (3)]. These compounds have been characterised by 1H, 13C NMR and IR spectroscopy, by mass spectrometry, elemental analyses and by X-ray crystallography (for 2 and 3). The solid state structures show distorted cubane-type aggregates with Cd4O4 cores. The structural aspects and the spectroscopic characterisations of these compounds are discussed.

scholarly journals Tautomerism and Self-Association in the Solution of New Pinene-Bipyridine and Pinene-Phenanthroline Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 298
Author(s):  
Atena B. Solea ◽  
Ivan Cornu ◽  
Vera Deneva ◽  
Aurelien Crochet ◽  
Katharina M. Fromm ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Structure Determination ◽  
Tautomeric Equilibrium ◽  
Dft Studies ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Self Association

Two novel pinene-type ligands have been synthesized and their tautomeric and self-associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones obtained through DFT calculations. The second ligand was obtained by an unusual oxidation of the phenanthroline unit of a pinene-phenanthroline derivative. This compound exists as a single tautomer in solution and aggregates both in solution (as observed by NMR) and in the solid state through H-bonding as observed by X-ray structure determination and confirmed by DFT studies.

scholarly journals Bis(dicarbollide) Complexes of Transition Metals as a Platform for Molecular Switches. Study of Complexation of 8,8′-Bis(methylsulfanyl) Derivatives of Cobalt and Iron Bis(dicarbollides)

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5745
Author(s):  
Sergey A. Anufriev ◽  
Sergey V. Timofeev ◽  
Alexei A. Anisimov ◽  
Kyrill Yu. Suponitsky ◽  
Igor B. Sivaev
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Molecular Switches ◽  
X Ray Diffraction ◽  
Chelate Complexes ◽  
X Ray ◽  
Complexes Of Transition Metals ◽  
Silver Palladium ◽  
Solid State Structures ◽  
Derivatives Of

Complexation of the 8,8′-bis(methylsulfanyl) derivatives of cobalt and iron bis(dicarbollides) [8,8′-(MeS)2-3,3′-M(1,2-C2B9H10)2]− (M = Co, Fe) with copper, silver, palladium and rhodium leads to the formation of the corresponding chelate complexes, which is accompanied by a transition from the transoid to the cisoid conformation of the bis(dicarbollide) complex. This transition is reversible and can be used in design of coordination-driven molecular switches based on transition metal bis(dicarbollide) complexes. The solid-state structures of {(Ph3P)ClPd[8,8′- (MeS)2-3,3′-Co(1,2-C2B9H10)2-κ2-S,S′]} and {(COD)Rh[8,8′-(MeS)2-3,3′-Co(1,2-C2B9H10)2-κ2-S,S′]} were determined by single crystal X-ray diffraction.

scholarly journals Solvent-free anhydrous Li+, Na+ and K+ salts of [B(3,5-(CF3)2C6H3)4]−, [BArF4]−. Improved synthesis and solid-state structures

2019 ◽  
Vol 48 (11) ◽  
pp. 3551-3554 ◽  
Author(s):  
Antonio J. Martínez-Martínez ◽  
Andrew S. Weller
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Solvent Free ◽  
X Ray ◽  
Solid State Structures

We report an alternative, improved, multigram scale (∼20 g, 60–70% yield) preparation of solvent-free anhydrous Li[BArF4], Na[BArF4] and K[BArF4], and the corresponding single-crystal X-ray characterisation of [Li(H2O)][BArF4], Na[BArF4]˙ and K[BArF4].

scholarly journals Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3370 ◽  
Author(s):  
Tiddo J. Mooibroek
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Interaction Energy ◽  
Weak Interaction ◽  
Systematic Evaluation ◽  
Methyl Groups ◽  
Interaction Energies ◽  
Hydrogen Bonding Interactions ◽  
Carbon Bonding

A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X–CH3 can be weakly directional in the solid state (P ≤ 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (≤ –1.5 kcal·mol−1) of typical charge neutral adducts such as [Me3N-CH3···OH2] (2a). The interaction energy is enhanced to ≤–5 kcal·mol−1 when X is more electron withdrawing such as in [O2N-CH3··O=Cdme] (20b) and to ≤18 kcal·mol−1 in cationic species like [Me3O+-CH3···OH2]+ (8a).

σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

CrystEngComm ◽  
2018 ◽  
Vol 20 (45) ◽  
pp. 7281-7292 ◽  
Author(s):  
Kousik Ghosh ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Mixed Valence ◽  
Halogen Bonding ◽  
Supramolecular Interactions ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Solid State Structures ◽  
Theoretical Insight

Supramolecular interactions in the solid state structures of a mixed valence cobalt(ii/iii) complex and a cobalt(iii) complex have been studied using DFT calculations.

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