Controversies and existence claims in chemistry: The theory of resonance

Vermeeren, Hans P. W.

doi:10.1007/bf00413975

Cited by 14 publications

(2 citation statements)

References 16 publications

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“…For again another view see [Vermeeren, 1986]. 51 The debate in Russia could be followed by readers of the Journal of Chemical Education, 29 (1952) 2-15;31 (1954) 504-514.…”

Section: Resonance and Politicsmentioning

confidence: 98%

Prehistory of the Philosophy of Chemistry

Brakel¹

2012

Philosophy of Chemistry

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“…For again another view see [Vermeeren, 1986]. 51 The debate in Russia could be followed by readers of the Journal of Chemical Education, 29 (1952) 2-15;31 (1954) 504-514.…”

Section: Resonance and Politicsmentioning

confidence: 98%

Prehistory of the Philosophy of Chemistry

Brakel¹

2012

Philosophy of Chemistry

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“…With valence bond (VB) theory, Pauling then gave to Lewis and resonance concepts a firm basis rooted in quantum mechanics. , A simplified version of VB theory, the “resonance theory” by Pauling and Wheland, , rapidly became popular and accelerated the development of the new field of quantum chemistry . Although this concept was of considerable use to molecular chemists, and still belongs to chemists’ common language since Pauling’s early developments, the long-term MO vs VB rivalry fueled controversies around the resonance model. − …”

Section: Introductionmentioning

confidence: 99%

The Nature of Resonance in Allyl Ions and Radical

2008

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A recent valence bond scheme based on Lewis structures, the valence bond BOND (VBB) method (BOND: Breathing Orbitals Naturally Delocalized) method (Linares, M.; Braida, B.; Humbel, S. J. Phys. Chem. A 2006, 110, 2505-2509), is applied to explore the nature of resonance in allyl systems. Whereas allyl radical is correctly described by the resonance between the two traditional Lewis structures, a third "long-bonded" structure, which apparently creates a pi bond between the two distant carbon atoms, appears to plays an important role in allyl ions description. The similar vertical resonance energy (VRE) for both allyl ions is rather moderate (approximately 37 kcal/mol) in the two-structure description but is significantly enhanced when the long-bonded structure is included into the VBB wave function (by up to 20 kcal/mol). The allyl radical is much less resonant and is correctly described by the traditional two-structure picture. The development of VBB Lewis structures into "pure" valence bond determinants enlightens the role of the third structure in the description of allyl ions. The existence of a long bond between the two distant carbon atoms is clearly ruled out. Charge equilibration effect is shown to be a minor factor. The third structure is finally attributed to one- and three-electron bonding character revealed in the pi systems of the cation and anion, respectively. This makes these systems two surprising examples of odd electron bonding within a singlet state. Last, the two-structure description of allyl radical is improved by addition of missing ionic structures.

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P.-O. Löwdin and the International Journal of Quantum Chemistry: A kaleidoscopic agenda for quantum chemistry

Simões

Gavroglu

2013

Int. J. Quantum Chem.

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This is a article about P.-O. L€ owdin's life, his work in shaping quantum chemistry into a mature discipline at the intersection of mathematics, physics, chemistry, and biology, and his founding of the International Journal of Quantum Chemistry in 1967. Unavoidably, it is, also, a article reflecting our views about the history of quantum chemistry. We attempt to convey the complexities in the becoming of a subdiscipline, like quantum chemistry, where a variety of factors will have to be taken into consideration for a comprehensive understanding of its historical developments: the relations of chemists to the Heisenberg-Schr€ odinger formulation of quantum mechanics after 1926, the institutional dynamics centered around the establishment of new courses and chairs, the research agendas and the vying for dominance within the community of quantum chemists, the methodological, and philosophical issues that have never left the quantum chemists indifferent, and, of course, the dramatic role of the computer in transforming the culture for actually practicing quantum chemistry. Furthermore, attracted by American history, culture, and ways of life, L€ owdin suggested in the late 1970s that the post-WWII character of quantum chemistry was dependent on its ability to hub a "scientific melting pot," much like the United States of America which he viewed as a fusion of people from diverse provenances and cultures. In this article, we attempt to investigate another metaphor, that of the "kaleidoscope." L€ owdin believed that quantum chemistry's strength arose from its ability to nurture a multiplicity of heterogeneous cultural elements/subcultures and practices, interacting with each other, exchanging perspectives and modes of action, which circulated in an increasingly extended network of actors and institutional frameworks.

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Controversies and existence claims in chemistry: The theory of resonance

Cited by 14 publications

References 16 publications

Prehistory of the Philosophy of Chemistry

Prehistory of the Philosophy of Chemistry

The Nature of Resonance in Allyl Ions and Radical

P.-O. Löwdin and the International Journal of Quantum Chemistry: A kaleidoscopic agenda for quantum chemistry

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