Ground and excited-state iron atom interactions with methane and ethylene. Molecular orbital theory for coordination and carbon-hydrogen activation

1987 ◽  
Vol 6 (8) ◽  
pp. 1621-1625 ◽  
Author(s):  
Alfred B. Anderson ◽  
Shawn. Baldwin
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Iron Atom ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Hydrogen Activation

THE 4 550 Å BAND SYSTEM OF GLYOXAL: I. ROTATIONAL ANALYSES OF THE (0–0) BANDS FOR C2H2O2, C2HDO2, AND C2D2O2

1967 ◽  
Vol 45 (3) ◽  
pp. 1389-1412 ◽  
Author(s):  
J. Paldus ◽  
D. A. Ramsay
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Excited States ◽  
Band System ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Rotational Constants ◽  
Type C

Rotational analyses of the (0–0) bands of the 4 550 Å band system of C2H2O2 (glyoxal), C2HDO2, and C2D2O2 have been performed. The analyses show unambiguously that the bands have type C structures, in agreement with the assignment to a 1Au–1Ag, (or1A″–1A′), π*–n transition. Rotational constants, A, B, C, and DK have been determined for each isotope and probable structures for the molecule in the ground and excited states have been determined. The CO bond is longer and the CC bond shorter in the excited state, in agreement with the predictions of molecular orbital theory.

The molecular orbital theory of chemical valency. X. A method of calculating the ionization potentials of conjugated molecules

1952 ◽  
Vol 213 (1112) ◽  
pp. 102-113 ◽  
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Ground State ◽  
Ionization Potentials ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Conjugated Molecules ◽  
Conjugated Molecule

The orbitals of the ground state of a flat conjugated molecule are shown to be closely related to the orbitals of a certain excited state of the molecule. In this state, which is named the standard excited state , all the mobile electrons are in singly-occupied antisymmetrical or orbitals and have their spins parallel. These antisymmetrical orbitals can be transformed into equivalent orbitals which are each localized around one atom and so form a suitable basis for a method of calculating the ionization potentials of conjugated molecules. To illustrate the form of the equations obtained, the pyridine and aniline molecules are con­sidered.

Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory

1989 ◽  
Author(s):  
Alfred B. Anderson ◽  
Paul Shiller ◽  
Eugene A. Zarate ◽  
Claire A. Tessier-Youngs ◽  
Wiley J. Youngs
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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