The Photoelectron Spectra of the N-Chloro and N-Bromo Derivatives of Dimethylamine

1979 ◽  
Vol 32 (4) ◽  
pp. 719 ◽  
Author(s):  
F Carnovale ◽  
T Gan ◽  
JB Peel
Keyword(s):  
Energy Range ◽  
Molecular Orbital ◽  
Ionization Energy ◽  
Lone Pair ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Ionization Energies ◽  
Resonance Effects ◽  
Derivatives Of ◽  
Lone Pair Interactions

The He I and He II spectra obtained for chlorodimethylamine (CH3)2NCl, and bromodimethylamine (CH3)2NBr, complete the study of the N-chloro and N-bromo derivatives of the small amines. The valence photoelectron spectra are interpreted with the aid of SPINDO molecular orbital calculations. Trends in the observed ionization energies for both series of small halo amines are described in terms of variations in inductive and resonance effects, the latter particularly concerning the nN/nx lone-pair interactions observed in the low ionization energy range.

The Photoelectron Spectrum of 1-Bromonortricyclene

1985 ◽  
Vol 38 (1) ◽  
pp. 69 ◽  
Author(s):  
EW Della ◽  
PE Pigou ◽  
MK Livett ◽  
JB Peel
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Of States ◽  
Ionization Energy ◽  
Photoelectron Spectrum ◽  
Valence Electron ◽  
Alkyl Halide ◽  
High Density ◽  
Molecular Orbital Calculations

The He I photoelectron spectrum of 1-bromotricyclo[2.2.1.02.6] heptane (1- bromonortricyclene ) is compared with that of the parent alkane . Extensive conjugation between bromine and alkane orbitals in the low ionization-energy range produces a complex band pattern which is adequately described by ab initio valence-electron molecular orbital calculations. Consequently 1-bromo-nortricyclene presents a rare example of an alkyl halide in which the halogen character is neither highly localized nor smeared over a high density of states.

Adaptation of the Gelius intensity model in semiempirical HAM/3 molecular orbital calculations of valence photoelectron spectra excited by X-ray radiation

1985 ◽  
Vol 63 (7) ◽  
pp. 2007-2011 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Cross Sections ◽  
Present Method ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Ionization Energies ◽  
X Ray ◽  
Hartree Fock ◽  
Intensity Model

The Gelius intensity model has been adapted in the semiempirical HAM/3 method to calculate the valence ionization energies and intensities in XPS. Both semiempirical and àb initio Hartree–Fock–Slater atomic photoionization cross-sections can be used. Results presented for C2H2, C2H4, N2, H2O, CH3OH, and CH2F2 demonstrate that the present method can facilitate the interpretation of experimental XPS.

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Photoelectron studies on intramolecularly hydrogen-bonded systems. I. The photoelectron spectra of cis- and trans-2-aminocyclopentanol, and cis- and trans-2-(N,N-dimethylamino)cyclopentanol

1976 ◽  
Vol 54 (4) ◽  
pp. 642-646 ◽  
Author(s):  
R. S. Brown
Keyword(s):  
Hydrogen Bonding ◽  
Ionization Energy ◽  
Lone Pair ◽  
Intramolecular Hydrogen Bonding ◽  
Photoelectron Spectra ◽  
Hydrogen Bonded Systems ◽  
Intramolecular Hydrogen ◽  
Cis And Trans ◽  
Infrared Data ◽  
Hydrogen Bonded

The photoelectron spectra of cis- and trans-2-aminocyclopentanol and cis- and trans-2-(N,N,-dimethylamino)cyclopentanol have been recorded and interpreted. The cis isomers exhibit N lone pair ionizations at higher ionization energy, and O lone pair ionizations at lower ionization energy than their trans isomers.The results are most consistent with the existence and observation of intramolecular hydrogen-bonding in the cis isomers. Infrared data on these systems also show that the cis isomers exist in the intramolecularly hydrogen-bonded state.

Photoelectron Spectrum and Electronic Structure of Tetrathiofulvalene (TTF)

1974 ◽  
Vol 52 (19) ◽  
pp. 3373-3377 ◽  
Author(s):  
A. John Berlinsky ◽  
James F. Carolan ◽  
Larry Weiler
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectrum ◽  
Crystal Packing ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Conducting Salt

The electronic structure of tetrathiofulvalene (TTF) has been determined from its photoelectron spectrum and the photoelectron data for the tetrahydro derivative of TTF and 1,3-dithiolane. Correlations of the ionization potentials (i.p.) and several molecular orbital calculations are used in the assignment of the photoelectron spectra of these three compounds. The first five i.p. of TTF and their assignment are as follows: 6.92 (3b1u), 8.67 (2b2g), 9.73 (2b1u), 10.16 (au) and 10.49 eV (b3g). The sixth i.p. at 11.00 eV is tentatively assigned to the 1b2g level. The electronic structure of TTF is important in understanding the crystal packing and band structure of the highly conducting salt, TTF•TCNQ.

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