Photoelectron spectroscopy of closo-carboranes. Observation of exo-polyhedral molecular orbitals

1975 ◽  
Vol 14 (4) ◽  
pp. 934-938 ◽  
Author(s):  
T. P. Fehlner
Keyword(s):  
Photoelectron Spectroscopy ◽  
Molecular Orbitals

A Discussion on photoelectron spectroscopy - Photoelectron studies of boron compounds I. Diborane, borazine and B-trifluoroborazine

1970 ◽  
Vol 268 (1184) ◽  
pp. 97-109 ◽  
Keyword(s):  
Fine Structure ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Energy Separation ◽  
Hydrogen Bridge ◽  
Boron Compounds ◽  
Vertical Ionization Potentials

The photoelectron spectra of diborane, hexadeuterodiborane, borazine and B -trifluoroborazine are presented, and adiabatic and vertical ionization potentials have been measured. The vibrational fine structure observed on some of the diborane bands is shown to be consistent with the forms of the molecular orbitals calculated by rigorous s.c.f. methods. The vertical i.p. of diborane are in better accord with a calculation which predicts a boron-boron bond in addition to the hydrogen bridge than with the calculations which indicate no direct boron-boron interaction. In borazine it is shown that the uppermost orbital is of π type rather than the σ type predicted by calculations, and that the extent of the π bonding, as measured by the energy separation of the π-type orbitals, is about 85 % of that in benzene. The effect of fluorination of borazine, as in benzene, is to stabilize the σ orbitals more than the π orbitals.

High resolution molecular photoelectron spectroscopy II. Water and deuterium oxide

1968 ◽  
Vol 307 (1488) ◽  
pp. 27-36 ◽  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
High Resolution ◽  
Photoelectron Spectroscopy ◽  
Deuterium Oxide ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Bonding Characteristics

Helium 584 Å radiation produces photoeleetron spectra from water and deuterium oxide, which show extensive vibrational fine structure. The results are discussed in terms of the electronic structure of the molecule, and the bonding characteristics of the various molecular orbitals. Water is inferred to have only three configurationally distinct ionization potentials smaller than 21.22 eV.

Article

1998 ◽  
Vol 76 (11) ◽  
pp. 1766-1778
Author(s):  
Chi Ming Yam ◽  
Adam Dickie ◽  
Aramice Malkhasian ◽  
Ashok K Kakkar ◽  
M A Whitehead
Keyword(s):  
Thin Films ◽  
Molecular Mechanics ◽  
Photoelectron Spectroscopy ◽  
Self Assembly ◽  
Molecular Orbitals ◽  
Base Hydrolysis ◽  
Crystal Silicon ◽  
Topochemical Polymerization ◽  
Modeling Studies ◽  
Rigid Rod

The hydrolysis of surface-bound basic tin-amide moieties with acidic protons of alkynyl chromophores leads to molecular self-assembly of a variety of rigid-rod alkynes on inorganic oxide surfaces such as glass, quartz, and single crystal silicon. Characterization of these newly developed thin films was achieved by contact-angle goniometry, FTIR-ATR, ellipsometry, and X-ray photoelectron spectroscopy, which indicate that these thin films are densely packed. Comparative molecular mechanics modeling studies on unbound and chemisorbed -Sn-Ctriple bondC-H monomer, dimer, trimer, and a 12 × 12 (144 molecule) model substrate, suggest that surface anchoring of Sn-alkynyl units is essential for highly ordered thin-film structures that can effect topochemical polymerization. Preliminary MO calculations on a 4 × 4 model show conjugated molecular orbitals through the system.Key words: molecular self-assembly, rigid-rod alkynes, acid-base hydrolysis, tin-alkynyl thin films, molecular mechanics modeling studies, topochemical polymerization, molecular orbitals.

scholarly journals Energy-level alignment at interfaces between manganese phthalocyanine and C60

2017 ◽  
Vol 8 ◽  
pp. 927-932 ◽  
Author(s):  
Daniel Waas ◽  
Florian Rückerl ◽  
Martin Knupfer ◽  
Bernd Büchner
Keyword(s):  
Energy Level ◽  
Photoelectron Spectroscopy ◽  
Energy Difference ◽  
Molecular Orbitals ◽  
Organic Photovoltaic ◽  
Photovoltaic Devices ◽  
Organic Photovoltaic Devices ◽  
Energy Level Alignment ◽  
Organic Heterojunctions ◽  
Lowest Unoccupied Molecular Orbitals

We have used photoelectron spectroscopy to determine the energy-level alignment at organic heterojunctions made of manganese phthalocyanine (MnPc) and the fullerene C60. We show that this energy-level alignment depends upon the preparation sequence, which is explained by different molecular orientations. Moreover, our results demonstrate that MnPc/C60 interfaces are hardly suited for application in organic photovoltaic devices, since the energy difference of the two lowest unoccupied molecular orbitals (LUMOs) is rather small.

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