Carbon 1s photoelectron spectroscopy of 1-pentyne conformers

Holme, Alf; Sæthre, Leif J.; Børve, Knut J.; Thomas, T. D.

doi:10.1016/j.molstruc.2008.11.035

Cited by 19 publications

(35 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1-fluoropropane is one example of a class of molecules CH 3 CH 2 CH 2 X, where X is an electronegative group, that show this behavior. We have observed this effect not only for 1-fluoropropane (X = F), 5 but also for X = C/N, 5 C/CH, 6 , C/CR, Cl, Br, and I. A similar effect is seen in propanal, CH 3 CH 2 CH=O.…”

Section: Goals Accomplishments and Activitiessupporting

confidence: 66%

“…However, with the improvement in the quality of the experimental data resulting from the use of third-generation synchrotrons and high-resolution electron spectrometers, recent experiments have revealed that, in certain cases, core-ionization energies are dependent on the molecular conformation. 5,6 A typical example is 1-fluoropropane, CH 3 CH 2 CH 2 F, which can exist in two conformers, anti and gauche. In the gauche form the distance between the fluorine atom and the C3 carbon is less than it is in the anti form.…”

Section: Goals Accomplishments and Activitiesmentioning

confidence: 99%

See 1 more Smart Citation

Inner-shell electron spectroscopy and chemical properties of atoms and small molecules

Thomas¹

2009

View full text Add to dashboard Cite

Executive SummaryThe program has been concerned with measuring the gas-phase carbon 1s photoelectron spectra of a number of molecules of potential chemical interest. The primary goals have been to determine carbon 1s ionization energies with a view of relating these to other chemical properties such as electronegativity, acidity, basicity, and reactivity, in order to provide a better understanding of these fundamental properties. With these goals in mind, the project has been concerned with the role of electronegativity in the determining the ionization energies of halogenated methanes, and this work has provided a better understanding of the chemical factors that influence these ionization energies. Similarly, the role of electron-donating (methyl) and electron-withdrawing (fluoro) substituents on the carbon 1s ionization energies of substituted benzenes has been studied. These results have been related to measurements of the reactivities of the same molecule as well as to their affinities for protons (basicity). These comparisons have provided new and clearer insights into the factors that influence these significant chemical properties.

show abstract

Section: Goals Accomplishments and Activitiessupporting

confidence: 66%

Section: Goals Accomplishments and Activitiesmentioning

confidence: 99%

Inner-shell electron spectroscopy and chemical properties of atoms and small molecules

Thomas¹

2009

View full text Add to dashboard Cite

show abstract

“…56 They also examined the conformation of 1-pentyne and found that a CH/p hydrogen-bonded species prevails (gauche/anti ratio 71/29); the interatomic distance between one of the methyl hydrogens and an acetylenic carbon was found shorter, by 0.48 A ˚, than the van der Waals distance. 57 Fig. 6 shows the result of their X-ray photoelectron spectra of 1-pentyne.…”

Section: Conformation Of Simple Unsaturated Compoundsmentioning

confidence: 99%

The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates

Nishio¹

2011

Phys. Chem. Chem. Phys.

786

442

View full text Add to dashboard Cite

The CH/π hydrogen bond is an attractive molecular force occurring between a soft acid and a soft base. Contribution from the dispersion energy is important in typical cases where aliphatic or aromatic CH groups are involved. Coulombic energy is of minor importance as compared to the other weak hydrogen bonds. The hydrogen bond nature of this force, however, has been confirmed by AIM analyses. The dual characteristic of the CH/π hydrogen bond is the basis for ubiquitous existence of this force in various fields of chemistry. A salient feature is that the CH/π hydrogen bond works cooperatively. Another significant point is that it works in nonpolar as well as polar, protic solvents such as water. The interaction energy depends on the nature of the molecular fragments, CH as well as π-groups: the stronger the proton donating ability of the CH group, the larger the stabilizing effect. This Perspective focuses on the consequence of this molecular force in the conformation of organic compounds and supramolecular chemistry. Implication of the CH/π hydrogen bond extends to the specificity of molecular recognition or selectivity in organic reactions, polymer science, surface phenomena and interactions involving proteins. Many problems, unsettled to date, will become clearer in the light of the CH/π paradigm.

show abstract

“…This is similar to the gas electron diffraction result of 18±9% reported by Schei et al [88] Hence, given that site-and conformer-specific theoretical lineshapes can be predicted with sufficient accuracy at and least one of the sites have qualitatively different lineshapes for the two conformers, high-resolution XPS provides a reliable source for the determination of relative populations of conformers, as already established. [8,11,89,90]…”

Section: Probing Relative Abundance Of Conformers By Means Of Xpsmentioning

confidence: 99%

Carbon 1s photoelectron spectroscopy of the chlorinated methanes: Lifetimes and accurate vibrational lineshape models

Zahl

Børve

Sæthre

2012

Journal of Electron Spectroscopy and Related Phenomena

Self Cite

View full text Add to dashboard Cite

show abstract

Carbon 1s photoelectron spectroscopy of 1-pentyne conformers

Cited by 19 publications

References 46 publications

Inner-shell electron spectroscopy and chemical properties of atoms and small molecules

Inner-shell electron spectroscopy and chemical properties of atoms and small molecules

The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates

Carbon 1s photoelectron spectroscopy of the chlorinated methanes: Lifetimes and accurate vibrational lineshape models

Contact Info

Product

Resources

About