Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part 3.—Anilines, phenols and related compounds

Maier, J. P.; Turner, D. W.

doi:10.1039/f29736900521

Cited by 144 publications

(66 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…70 An older PES value obtained by Maier and Turner yielded IE ad ) 8.24 ( 0.02 eV. 71 Using the IE from this work, we can deduce the heat of formation of the 2-methylphenol cation to be ∆ f H(2-methylphenol + ) ) 663.3 ( 2 kJ mol -1 .…”

Section: O-tolualdehyde C 8 H 8 Omentioning

confidence: 99%

Photoionization of Atmospheric Aerosol Constituents and Precursors in the 7−15 eV Energy Region: Experimental and Theoretical Study

et al. 2008

View full text Add to dashboard Cite

Photoionization mass spectrometry (PIMS) has been used to study the dissociative ionization of three anthropogenic atmospheric aerosol precursors (o-xylene, 2-methylstyrene, indene) and five of their main atmospheric degradation products (o-tolualdehyde, 2-methylphenol, o-toluic acid, phthalic acid, and phthaldialdehyde). Ionization and fragment appearance energies have been experimentally determined in the 7-15 eV photon energy regime. Moreover, intensive ab inito quantum chemical calculations have been performed to compute the first ionization energies and heats of formation of these compounds (including also phthalic anhydride). Several methods have been used, and the theoretical results are compared to the experimental values with the aim to find the best method to predict thermochemical data for similar molecules. The vacuum-UV fragmentation pathways following photoionization are discussed. The results of this work are important with respect to the analytical chemistry of these compounds since their basic gas phase ion energetics data are mostly unknown. They will help in interpreting real-time mass spectrometric measurements used for the study of organic aerosol formation in smog chambers and in the real atmosphere.

show abstract

Section: O-tolualdehyde C 8 H 8 Omentioning

confidence: 99%

Photoionization of Atmospheric Aerosol Constituents and Precursors in the 7−15 eV Energy Region: Experimental and Theoretical Study

et al. 2008

View full text Add to dashboard Cite

show abstract

“…The UPS for many of the substituted phenols and anisoles are similar to those of the substituted anilines with one important difference. In the aniline spectra, three sharp peaks in the low bindingenergy region derived from the nitrogen lone-pair interaction with the benzene elg (n) orbitals are separated from the broad, lower-energy u-system peaks [3], while for the phenols and anisoles studied here the lowest energy peak of these three [the e,,(n)-lone pair bonding orbital] is effectively buried within the u-system peaks.…”

Section: Introductionmentioning

confidence: 98%

Ultraviolet photoelectron and absorption spectra of substituted phenols

LaFemina

1989

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The spectroscopically parametrized CNDOIS~ model is used to provide a quantitative description of the valence electron photoemission and ultraviolet absorption spectra of a series of substituted phenols and anisoles. The CNDOIS3 density of valence states was used to determine the molecular conformation of these molecules via analysis of gas-phase photoemission spectra. These conformations, in turn, were used to quantitatively determine the ultraviolet absorption spectra.

show abstract

“…A" X and B na i" x are still unknown but can be easily calculated from the secular determinant if two of the three energy levels, resulting from the interaction among 7i s , 7i x and TIQ are experimentally available. For X=NH 2 [7], N(CH 3 ) 2 [7], OCH 3 [8], SCH 3 [8] and C=CH [9], the following values for the Coulomb and resonance integrals are obtained:…”

Section: Introductionmentioning

confidence: 99%

L. C. B. O.: An Easy Method to Predict Valence Ionization Energies. Application to Substituted Benzenes

Modelli¹,

Distefano²

1981

Zeitschrift Für Naturforschung A

View full text Add to dashboard Cite

The linear combination bond orbitals (L.C.B.0.) MO treatment has been used to reproduce the TI ionization energies of several ortho-, meta-and para-disubstituted benzenes. The Coulomb integral of the substituent n orbitals and their resonance integrals with the ring n orbitals have been obtained from the spectra of the corresponding monosubstituted benzenes, using the same procedure for all the compounds under examination. The ring Coulomb integrals have been chosen taking, as an internal standard, the experimental ionization energy value of the n[a2) orbital, non interacting by symmetry in the monosubstituted and in the para-disubstituted compounds.An application of this simple method to conformational analysis and to electron affinities is also shown.

show abstract

Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part 3.—Anilines, phenols and related compounds

Cited by 144 publications

References 0 publications

Photoionization of Atmospheric Aerosol Constituents and Precursors in the 7−15 eV Energy Region: Experimental and Theoretical Study

Photoionization of Atmospheric Aerosol Constituents and Precursors in the 7−15 eV Energy Region: Experimental and Theoretical Study

Ultraviolet photoelectron and absorption spectra of substituted phenols

L. C. B. O.: An Easy Method to Predict Valence Ionization Energies. Application to Substituted Benzenes

Contact Info

Product

Resources

About