Bond Orders and Their Relationships with Cumulant and Unpaired Electron Densities

2003 ◽  
Vol 107 (1) ◽  
pp. 127-130 ◽  
Author(s):  
Alicia Torre ◽  
Luis Lain ◽  
Roberto Bochicchio
Keyword(s):  
Unpaired Electron ◽  
Bond Orders ◽  
Electron Densities

Topology of the Effectively Paired and Unpaired Electron Densities for Complex Bonding Patterns: The Three-Center Two-Electron Bonding Case

2009 ◽  
Vol 5 (8) ◽  
pp. 2030-2043 ◽  
Author(s):  
Rosana M. Lobayan ◽  
Roberto C. Bochicchio ◽  
Alicia Torre ◽  
Luis Lain
Keyword(s):  
Unpaired Electron ◽  
Electron Densities ◽  
Bonding Patterns

scholarly journals The electronic structure of conjugated systems I. General theory

1947 ◽  
Vol 191 (1024) ◽  
pp. 39-60 ◽  
Keyword(s):  
General Theory ◽  
Structural Changes ◽  
Chemical Reactivity ◽  
Chemical Properties ◽  
Bond Orders ◽  
Electron Densities ◽  
Conjugated Systems ◽  
Interaction Terms ◽  
Energy Integrals ◽  
Physical And Chemical

This paper develops the general theory of conjugated systems by the method of molecular orbitals. The electron densities and bond orders appear as first-order derivatives of the energy of the mobile electrons with respect to the energy integrals in the secular equations; and various other relations are established which confirm the appropriateness of the definitions. A set of new quantities are introduced and discussed for the first time, namely, the mutual polarizability of two atoms or two bonds or an atom and a bond, and it is shown that they are important in determining the effect of structural changes on chemical reactivity, and also in calculating force constants and interaction terms for the vibration of bonds. Formulae are derived for the calculation of the total energy, electron densities, bond orders and mutual polarizabilities, and the relation of these quantities to other physical and chemical properties is briefly discussed.

scholarly journals Fourier projections of unpaired electron densities

1963 ◽  
Vol 16 (3) ◽  
pp. 174-177 ◽  
Author(s):  
S. J. Pickart
Keyword(s):  
Unpaired Electron ◽  
Electron Densities

Magnetic Moments and Unpaired-Electron Densities in CoPt3

1966 ◽  
Vol 143 (2) ◽  
pp. 365-372 ◽  
Author(s):  
F. Menzinger ◽  
A. Paoletti
Keyword(s):  
Unpaired Electron ◽  
Magnetic Moments ◽  
Electron Densities

scholarly journals Infrarotspektrum, Elektronen-Absorptionsspektrum und HMO-Rechnung 4.5-Dioxo-2-thioxo-1.3-dithiolan C3O2S3

1966 ◽  
Vol 21 (5) ◽  
pp. 389-393 ◽  
Author(s):  
A. Müller ◽  
B. Krebs ◽  
R. Ahlrichs
Keyword(s):  
Absorption Spectra ◽  
Electron Energy ◽  
Transition Energy ◽  
Bond Orders ◽  
Electron Densities ◽  
Electron Absorption Spectra ◽  
Electron Absorption

The infrared and electron absorption spectra of 4.5-dioxo-2-thioxo-1.3-dithiolane are reported and discussed. Using the HMO method, π electron densities, π bond orders, the transition energy EN→v1 and the total π electron energy are calculated.

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