The spin-coupled description of phenylenedimethylidene

Friis-Jensen, Britt; Rettrup, Sten; Karadakov, Peter B.

doi:10.1039/a804983a

Cited by 5 publications

(1 citation statement)

References 11 publications

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“…The first set is composed of four p‐like type orbitals, equally polarized to both adjacent centers, and bear relation to the classical VB picture. The second set of orbitals is composed by a combination of ++ and +‐ p‐like basis functions centered on non‐adjacent carbon atoms, and are named antipair orbitals . Both sets are equally valid descriptions for the singlet square, and this particular behavior is related to the symmetry of the state.…”

Section: Many Electron Chemical Bondsmentioning

confidence: 99%

The Nature of the Chemical Bond from a Quantum Mechanical Interference Perspective

2017

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The analysis of the chemical bond in a variety of systems exhibiting distinct bonding patterns was performed using the Generalized Product Function Energy Partitioning (GPF‐EP) approach in order to verify the role played by quantum interference. Diatomic and polyatomic molecules, with single, double and triple bonds, with different degrees of polarity, linear or branched, cyclic or not, conjugated and aromatics, have been considered. In all cases the conclusion was exactly the same: for each bond of the molecule the energy partitioning results showed that the main contribution to the depth of the potential wells comes from the interference term. From the quantum interference perspective the minimum requirement for a chemical bond to be formed is one electron and two interfering one‐electron states belonging to different atoms. As a consequence, all chemical bonds are covalent in the sense that it takes a one‐electron state of each atom to form the bond, irrespective of its polarity.

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Section: Many Electron Chemical Bondsmentioning

confidence: 99%

The Nature of the Chemical Bond from a Quantum Mechanical Interference Perspective

2017

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Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems

Ogliaro

Karadakov

1999

Int. J. Quant. Chem.

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Fully‐variational spin‐coupled calculations on various systems (ScCH 2+, TiCH 2+, C2H2, N2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (σ+π) model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the σ+π model than on its bent bond alternative. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 223–229, 1999

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Symmetry-separated (σ+π) vs Bent-bond (Ω) Models of First-row Transition-metal Methylene Cations

Ogliaro

Loades

Karadakov

2001

New Trends in Quantum Systems in Chemistry and Physics

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The spin-coupled description of phenylenedimethylidene

Abstract: Modern valence bond theory, in its spin-coupled form, is used to describe the bonding in o-and m-phenylenedimethylidenes and, in particular, to rationalize the di †erent relative stabilities of the quintet states and lower spin multiplicities.

Cited by 5 publications

References 11 publications

The Nature of the Chemical Bond from a Quantum Mechanical Interference Perspective

The Nature of the Chemical Bond from a Quantum Mechanical Interference Perspective

Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems

Symmetry-separated (σ+π) vs Bent-bond (Ω) Models of First-row Transition-metal Methylene Cations

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