The High Resolution Photoelectron Spectra of Some Iodoalkanes, Iodocycloalkanes, Iodoalkenes, and Fluoroiodohydrocarbons

1974 ◽  
Vol 52 (8) ◽  
pp. 1217-1228 ◽  
Author(s):  
Roberto Angelo Antonio Boschi ◽  
Dennis Russell Salahub
Keyword(s):  
High Resolution ◽  
Molecular Orbital ◽  
Alkyl Group ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Extended Hückel ◽  
Vinyl Iodide ◽  
Allyl Iodide ◽  
Qualitative Changes

The high resolution photoelectron spectra for the following iodine-containing molecules have been measured: iodomethane, 1-iodoethane, 1-iodopropane, 1-iodobutane, 1-iodopentane, 1-iodohexane, 2-methyl-1-iodopropane, 3-methyl-1-iodobutane, 2-iodopropane, iodocyclopentane, iodocyclohexane, 2-methyl-2-iodopropane, trifluoroiodomethane, 2,2,2-trifluoro-1-iodoethane, pentafluoroiodoethane, 3,3,3,2,2,1,1-heptafluoro-1-iodopropane, iodobenzene, pentafluoroiodobenzene, vinyl iodide, allyl iodide. The spectra are discussed in terms of extended Hückel (EH) molecular orbital calculations and of the qualitative changes upon variation of the alkyl group.

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 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.

General discussion

1982 ◽  
Vol 308 (1501) ◽  
pp. 85-86 ◽  
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Unoccupied Orbital ◽  
The Press

M. B. Hall (Department of Chemistry, Texas A & M University , U.S.A.). The chemistry of H2Os 3 (CO) 10 resembles that of an alkene because both have an empty, low-lying n* orbital, which accepts electrons from an attacking nucleophile. However, the similarity of the unoccupied orbital does not imply a similarity of the occupied orbitals. Molecular orbital calculations and photoelectron spectra (Sherwood & Hall, Inorg. Chem . (in the press); Green, Mingos & Seddon, Inorg. Chem . 11, 1619 (1981)) suggest that the bonding within the H 2 Os 2 unit is best described as two three-centre, two-electron Os-H-Os bridging bonds similar to those in B 2 H 6 . Although the analogy with diborane is closer than that with ethylene, it is not completely accurate. Our calculations show that the H bridges stabilize some of the orbitals involved in Os to CO n backbonding and that this stabilization leads to some net, direct Os-Os bonding in addition to the Os-H-Os bridging bonds.

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