Carbon−Oxygen Bond Strength in Diphenyl Ether and Phenyl Vinyl Ether:  An Experimental and Computational Study

1997 ◽  
Vol 101 (30) ◽  
pp. 5404-5411 ◽  
Author(s):  
Wibo van Scheppingen ◽  
Edwin Dorrestijn ◽  
Isabel Arends ◽  
Peter Mulder ◽  
Hans-Gert Korth
Keyword(s):  
Bond Strength ◽  
Vinyl Ether ◽  
Computational Study ◽  
Diphenyl Ether ◽  
Oxygen Bond ◽  
Phenyl Vinyl

scholarly journals Importance of the oxygen bond strength for catalytic activity in soot oxidation

2016 ◽  
Vol 188 ◽  
pp. 235-244 ◽  
Author(s):  
Jakob M. Christensen ◽  
Jan-Dierk Grunwaldt ◽  
Anker D. Jensen
Keyword(s):  
Catalytic Activity ◽  
Bond Strength ◽  
Soot Oxidation ◽  
Oxygen Bond

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

Carbon-oxygen bond strength as a control of reaction kinetics: Phenol on Mo(110)

1989 ◽  
Vol 209 (3) ◽  
pp. L163-L175 ◽  
Author(s):  
J.G. Serafin ◽  
C.M. Friend
Keyword(s):  
Bond Strength ◽  
Reaction Kinetics ◽  
Oxygen Bond

scholarly journals The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking

2018 ◽  
Vol 14 ◽  
pp. 1642-1654 ◽  
Author(s):  
Dominic Bernhard ◽  
Fabian Dietrich ◽  
Mariyam Fatima ◽  
Cristóbal Pérez ◽  
Hannes C Gottschalk ◽  
...  
Keyword(s):  
Vinyl Ether ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Cluster Method ◽  
Correct Prediction ◽  
Electronically Excited ◽  
Ether Oxygen ◽  
London Dispersion ◽  
Phenyl Vinyl

The structure of the isolated aggregate of phenyl vinyl ether and methanol is studied by combining a multi-spectroscopic approach and quantum-chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π-docking motifs via the phenyl and vinyl moieties, with an additional less populated OH∙∙∙P(phenyl)-bound isomer detected only by microwave spectroscopy. The correct prediction of the energetic order of the isomers using quantum-chemical calculations turns out to be challenging and succeeds with a sophisticated local coupled cluster method. The latter also yields a quantification as well as a visualization of London dispersion, which prove to be valuable tools for understanding the role of dispersion on the docking preferences. Beyond the structural analysis of the electronic ground state (S0), the electronically excited (S1) state is analyzed, in which a destabilization of the OH∙∙∙O structure compared to the S0 state is observed experimentally and theoretically.

Calorimetric study of oxygen bond strength in the surface layer of manganese dioxide

1977 ◽  
Vol 7 (2) ◽  
pp. 133-137
Author(s):  
Yu. D. Pankratiev ◽  
V. M. Turkov ◽  
M. Forissier ◽  
J. L. Portefaix
Keyword(s):  
Surface Layer ◽  
Bond Strength ◽  
Manganese Dioxide ◽  
Calorimetric Study ◽  
Oxygen Bond

ChemInform Abstract: SURFACE PHOTOCHEMISTRY: SEMICONDUCTOR-PHOTOINDUCED DIMERIZATION OF PHENYL VINYL ETHER

1985 ◽  
Vol 16 (7) ◽  
Author(s):  
A. M. DRAPER ◽  
M. ILYAS ◽  
P. DE MAYO ◽  
V. RAMAMURTHY
Keyword(s):  
Vinyl Ether ◽  
Phenyl Vinyl

Zu einer Bindungslängen-Kristallchemie

1992 ◽  
Vol 200 (3-4) ◽  
Author(s):  
Martin Trömel
Keyword(s):  
Electrical Conductivity ◽  
Bond Strength ◽  
Bond Length ◽  
Chemical Bonds ◽  
Ionic Radii ◽  
Interatomic Distances ◽  
Secondary Bonds ◽  
Oxidizing Power ◽  
Oxygen Bond ◽  
Weak Chemical

AbstractFundamentals of a bond length based crystal chemistry which emerges from the bond valence method and goes beyond the concept of ionic radii are discussed. In many cases, atomic distances can serve as a measure of chemical bonding. Unobserved interatomic distances and ionic radii can be predicted from bond-length – bond-strength relationships. Electrical conductivity appears to be connected with peculiarities of bondlengths. The oxidizing power of oxides and oxo-complexes seems to be correlated with oxygen bond-lengths. Secondary bonds and intermolecular interactions appear as weak chemical bonds.

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