Modular chemical geometry and symbolic calculation

Barnett, Mike; Capitani, Joseph F.

doi:10.1002/qua.20807

Cited by 5 publications

(2 citation statements)

References 51 publications

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“…I support this view with a scenario that is based on some work that I did with Joseph Capitani on substituted cyclobutanes and their hetero analogs [26].…”

Section: Organic Chemistrymentioning

confidence: 75%

Chemical calculations and chemicals that might calculate

Barnett

2008

Int J of Quantum Chemistry

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I summarize some applications of symbolic calculation to the evaluation of molecular integrals over Slater orbitals, and discuss some spin-offs of this work that have wider potential. These include the exploration of the mechanized use of analogy. I explain the methods that I use to do this, in relation to mathematical proofs and to modeling step by step processes such as organic syntheses and NMR pulse sequences. Another spin-off relates to biological information processing. Some challenges and opportunities in the information infrastructure of interdisciplinary research are discussed.

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“…I support this view with a scenario that is based on some work that I did with Joseph Capitani on substituted cyclobutanes and their hetero analogs [26].…”

Section: Organic Chemistrymentioning

confidence: 75%

Chemical calculations and chemicals that might calculate

Barnett

2008

Int J of Quantum Chemistry

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“…T he conformational equilibration among 1,3dihalocyclobutanes reported by Wiberg and Lampman in 1966 [1] has attracted renewed interest within the context of recent work on cyclobutane puckering [2]. In particular, I was asked by the Guest Editor of this thematic issue of the International Journal of Quantum Chemistry to provide the detailed geometrical analysis of the dipole moment calculation that was summarized in Ref.…”

mentioning

confidence: 99%

Geometry of 1,3‐dihalocyclobutanes by dipole moment analysis

Lampman

Aumiller

2005

Int J of Quantum Chemistry

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ABSTRACT:The dipole moments of cis and trans-1,3-dichloro-, 1,3-dibromo-, and 1,3-diiodocyclobutanes were obtained. The deviation from planarity (angle of puckering) was calculated from the dipole moments. In all cases, the compounds were found to be non-planar (puckered). Although the angle strain increases slightly for a non-planar ring, the decrease in torsional strain becomes more important. For the cisseries, it was found that the angle of puckering was largest for the 1,3-diiodocyclobutane. For the trans-series the angle of puckering was the least for the 1,3-diiodocyclobutane. trans-1,3-Dibromo-1,3-dimethylcyclobutane has the least amount of puckering of all the compounds studied.

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On the evolutionary significance of the size and planarity of the proline ring

Behre

Voigt

Althöfer

et al. 2012

Naturwissenschaften

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Proline is a proteinogenic amino acid in which the side chain forms a ring, the pyrrolidine ring. This is a five-membered ring made up of four carbons and one nitrogen. Here, we study the evolutionary significance of this ring size. It is shown that the size of the pyrrolidine ring has the advantage of being nearly planar and strain-free, based on a general mathematical assertion saying that the angular sum of a polygon is maximum if it is planar and convex. We also provide a sketch of the proof to this assertion. The optimality of the ring size of proline can be derived from a triangle inequality for angles. Quasi-planarity is physiologically significant because it allows an easier and evolutionarily old type of fit into binding grooves of proteins with which proline-rich proteins interact. Finally, we present a comparison with other planar, nearly planar and non-planar biomolecules such as neurotransmitters, hormones and toxins, involving, for example, aromatic rings, cyclopentanone and 1,3-dioxole.

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Modular chemical geometry and symbolic calculation

Cited by 5 publications

References 51 publications

Chemical calculations and chemicals that might calculate

Chemical calculations and chemicals that might calculate

Geometry of 1,3‐dihalocyclobutanes by dipole moment analysis

On the evolutionary significance of the size and planarity of the proline ring

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