Two Successive Steps of Hypercoordination at Tin: The Gas-Phase and Solid-State Structures of (N,N-Dimethylaminoxy)trimethylstannane

1999 ◽  
Vol 18 (14) ◽  
pp. 2610-2614 ◽  
Author(s):  
Norbert W. Mitzel ◽  
Udo Losehand ◽  
Alan Richardson
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Solid State Structures

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

2017 ◽  
Vol 139 (46) ◽  
pp. 16696-16707 ◽  
Author(s):  
Andrey A. Fokin ◽  
Tatyana S. Zhuk ◽  
Sebastian Blomeyer ◽  
Cristóbal Pérez ◽  
Lesya V. Chernish ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Interaction Effects ◽  
Dispersion Interaction ◽  
London Dispersion ◽  
Solid State Structures

Structural Tungsten-Imido Chemistry: The Gas-Phase Structure of W(NBut)2(NHBut)2and the Solid-State Structures of Novel Heterobimetallic W/N/M (M = Rh, Pd, Zn) Species

2009 ◽  
Vol 48 (5) ◽  
pp. 2289-2299 ◽  
Author(s):  
Hamid Choujaa ◽  
Samuel D. Cosham ◽  
Andrew L. Johnson ◽  
Graeme R. Kafka ◽  
Mary F. Mahon ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Phase Structure ◽  
Gas Phase Structure ◽  
Solid State Structures

scholarly journals Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes

2020 ◽  
Author(s):  
Jan-Henrik Weddeling ◽  
Yury Vishnevskiy ◽  
Beate Neumann ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Solid State ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Phase ◽  
Single Molecule ◽  
Structure Refinement ◽  
Intramolecular Interactions ◽  
Gas Electron Diffraction ◽  
Dispersion Energy ◽  
Solid State Structures

Several ethylenedioxy-bridged bisarenes with a variety of type and number of aryl groups were synthesized to study non-covalent dispersion-driven inter- and intramolecular aryl-aryl-interactions in the solid state and gas phase. Intramolecular interactions are preferably found in the gas phase. DFT calculations of dispersion-corrected energy scans for rotations around the ethylenedioxy-bridge and optimized structures show larger interacting aromatic groups to increase the dispersion energy. Single molecule structures generally adopt folded conformations with short intramolecular aryl-aryl-contacts. Gas electron diffraction experiments were performed exemplarily for 1-(pentafluorophenoxy)-2-(phenoxy)ethane. A new procedure for structure refinement was developed to deal with the conformational complexity of such molecules. The results are an experimental confirmation of the existence of folded conformations of this molecule with short -intramolecular aryl-aryl distances in the gas phase. Solid-state structures are dominated by stretched structures without intramolecular aryl-aryl-interactions but interactions with neighboring molecules<br>

scholarly journals “Anti-Electrostatic” Halogen Bonding

2020 ◽  
Author(s):  
Jana Holthoff ◽  
Elric Engelage ◽  
Robert Weiss ◽  
Stefan Huber
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Gas Phase ◽  
Electrostatic Potential ◽  
Lewis Acids ◽  
Halogen Bonding ◽  
Halide Complexes ◽  
Self Association ◽  
Solid State Structures ◽  
Van Der Waals Radii

Halogen bonding (XB) is often described as being driven predominantly by electrostatics, and thus adducts between <i>anionic</i> XB donors (halogen-based Lewis acids) and anions seem counter­intuitive. Such “anti-electrostatic” XBs have been predicted theoretically, but there are currently no experimental examples based on organic XB donors. Herein, we report the synthesis of two negatively charged organoiodine derivatives, which were subsequently investigated towards their ability to form “anti-electrostatic” XBs with anions. Even though the electrostatic potential is universally negative across the surface of both compounds, DFT calculations indicate kinetic stabilization of their halide complexes in the gas phase and particularly in solution. Experimentally, self-association of the anionic XB donors was observed in solid-state structures, resulting in dimers, trimers and infinite chains. In addition, co-crystals with halides were obtained which featured XB adducts between two or even three anions. The bond-lengths of all observed interactions are 14-21% shorter than sum of the van-der-Waals radii.

scholarly journals Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes

2020 ◽  
Author(s):  
Jan-Henrik Weddeling ◽  
Yury Vishnevskiy ◽  
Beate Neumann ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Solid State ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Phase ◽  
Single Molecule ◽  
Structure Refinement ◽  
Intramolecular Interactions ◽  
Gas Electron Diffraction ◽  
Dispersion Energy ◽  
Solid State Structures

Several ethylenedioxy-bridged bisarenes with a variety of type and number of aryl groups were synthesized to study non-covalent dispersion-driven inter- and intramolecular aryl-aryl-interactions in the solid state and gas phase. Intramolecular interactions are preferably found in the gas phase. DFT calculations of dispersion-corrected energy scans for rotations around the ethylenedioxy-bridge and optimized structures show larger interacting aromatic groups to increase the dispersion energy. Single molecule structures generally adopt folded conformations with short intramolecular aryl-aryl-contacts. Gas electron diffraction experiments were performed exemplarily for 1-(pentafluorophenoxy)-2-(phenoxy)ethane. A new procedure for structure refinement was developed to deal with the conformational complexity of such molecules. The results are an experimental confirmation of the existence of folded conformations of this molecule with short -intramolecular aryl-aryl distances in the gas phase. Solid-state structures are dominated by stretched structures without intramolecular aryl-aryl-interactions but interactions with neighboring molecules<br>

scholarly journals “Anti-Electrostatic” Halogen Bonding

2020 ◽  
Author(s):  
Jana Holthoff ◽  
Elric Engelage ◽  
Robert Weiss ◽  
Stefan Huber
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Gas Phase ◽  
Electrostatic Potential ◽  
Lewis Acids ◽  
Halogen Bonding ◽  
Halide Complexes ◽  
Self Association ◽  
Solid State Structures ◽  
Van Der Waals Radii

Halogen bonding (XB) is often described as being driven predominantly by electrostatics, and thus adducts between <i>anionic</i> XB donors (halogen-based Lewis acids) and anions seem counter­intuitive. Such “anti-electrostatic” XBs have been predicted theoretically, but there are currently no experimental examples based on organic XB donors. Herein, we report the synthesis of two negatively charged organoiodine derivatives, which were subsequently investigated towards their ability to form “anti-electrostatic” XBs with anions. Even though the electrostatic potential is universally negative across the surface of both compounds, DFT calculations indicate kinetic stabilization of their halide complexes in the gas phase and particularly in solution. Experimentally, self-association of the anionic XB donors was observed in solid-state structures, resulting in dimers, trimers and infinite chains. In addition, co-crystals with halides were obtained which featured XB adducts between two or even three anions. The bond-lengths of all observed interactions are 14-21% shorter than sum of the van-der-Waals radii.

Oxazoles XXII. The Cobalt(II) Coordination Chemistry of 2-(ortho-Anilinyl)-4,4-dimethyl-2-oxazoline: Syntheses, Properties, and Solid-State Structural Characterization

2010 ◽  
Vol 63 (1) ◽  
pp. 47 ◽  
Author(s):  
Felix J. Baerlocher ◽  
Robert Bucur ◽  
Andreas Decken ◽  
Charles R. Eisnor ◽  
Robert A. Gossage ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Octahedral Complex ◽  
Conductivity Measurements ◽  
Visible Spectroscopy ◽  
X Ray ◽  
Cobalt Compounds ◽  
Uv Visible ◽  
Solid State Structures ◽  
Cobaltous Nitrate

Ethanol solutions of the cobalt(ii) halides react with an excess of 2-(ortho-anilinyl)-4,4-dimethyl-2-oxazoline (1: i.e. 2-(2′-anilinyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole) to give isolable κ2-N,N′-bonded species of 1 in good to excellent yields. The complexes CoX2(1-κ2-N,N′)·(H2O) n have been isolated for X = Cl (2: n = 1/2), X = Br and I (3 and 4, respectively; n = 0); the solid-state structures (X-ray) are in accordance with those suggested by UV-visible spectroscopy and conductivity measurements (i.e. non-ionic complexes with a pseudo-tetrahedral coordination motif around Co). In contrast, reaction of excess 1 with Co(NCS)2 forms the octahedral (UV-visible, X-ray) bis-isothiocyanato complex Co(NCS-κ1-N′)2(1-κ2-N,N′)2 (5) with cis-oriented NCS groups and trans-disposed oxazolines. Calculations at the PM3(tm) level of theory suggest that this isomer is close in energy to the four other possible (gas-phase) isomers. Treatment of ethanol solutions of hydrated cobaltous nitrate with excess 1 yields a material analyzed as [Co(NO3)(1)(H2O)2](NO3) (6a) and a small amount (less than 1%) of a second complex (6b); the latter has been characterized (X-ray) as the hydrated octahedral complex [Co(NO3-κ1-O)(1-κ2-N,N′)2(OH2)](NO3). In this case, the nitrato and aqua groupings are located cis to one another and trans to the coordinated –NH2 groups. Complex 6a is surmised to have a [Co(NO3-κ2-O,O′)2(1-κ2-N,N′)(OH2)2]NO3 structure. Cobalt compounds 2–5 and 1 have also been screened for their antifungal properties against Aspergillus niger, Aspergillus flavus, Candida albicans, and Saccharomyces cerevisiae but were found to be inactive in this regard.

Synthesis and solid state structures of macromolecular cylindrical brushes with varying side chain length

Polymer ◽  
2004 ◽  
Vol 45 (12) ◽  
pp. 4009-4015 ◽  
Author(s):  
Bin Zhang ◽  
Shanju Zhang ◽  
Lidia Okrasa ◽  
Tadeusz Pakula ◽  
Tim Stephan ◽  
...  
Keyword(s):  
Solid State ◽  
Chain Length ◽  
Side Chain ◽  
Side Chain Length ◽  
Solid State Structures
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