Incipient Nucleophilic Attack on a Carbonyl Group Adjacent to a Stereogenic Centre in <i>Peri</i> Naphthalene Derivatives

Wallis, John D.; Bristow, Jonathan C.; Leslie, R. Vincent

doi:10.1002/hlca.202300021

Cited by 2 publications

(2 citation statements)

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“…The correlation displayed in Fig. 2 is adequately described by r 10 = r 20 = 0.91 Å and c = −0.43 Å ( Bürgi, 1973 ). Analogous expressions have been formulated for several other correlations ( Murray-Rust et al, 1975 ; Bürgi, 1975 ).…”

Section: Interpretation Of Correlations Between Structural Parametersmentioning

confidence: 88%

“…The first such trajectory was mapped with complexes of Cd 2+ , a 4d 10 transition metal ion coordinated to various electronegative ligands L, L′ and thiolates – SR:

( Fig. 10 ; Bürgi, 1973 ). This behavior is not surprising since the L.Cd.L' fragment can also be considered as a 3c-4e system with L and L' contributing a lone pair of electrons each, whereas the filled 4d 10 shell of Cd +2 contributes little to the Cd.L and L' bonding.…”

Section: Other Structure Correlations Ligand Exchange At Metal Ions C...mentioning

confidence: 99%

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The Cambridge Structural Database and structural dynamics

Bürgi

2024

Structural Dynamics

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With the availability of the computer readable information in the Cambridge Structural Database (CSD), wide ranging, largely automated comparisons of fragment, molecular, and crystal structures have become possible. They show that the distributions of interatomic distances, angles, and torsion angles for a given structural fragment occurring in different environments are highly correlated among themselves and with other observables such as spectroscopic signals, reaction and activation energies. The correlations often extend continuously over large ranges of parameter values. They are reminiscent of bond breaking and forming reactions, polyhedral rearrangements, and conformational changes. They map—qualitatively—the regions of the structural parameter space in which molecular dynamics take place, namely, the low energy regions of the respective (free) energy surfaces. The extension and continuous nature of the correlations provides an organizing principle of large groups of structural data and suggests a reconsideration of traditional definitions and descriptions of bonds, “nonbonded” and “noncovalent” interactions in terms of Lewis acids interacting with Lewis bases. These aspects are illustrated with selected examples of historic importance and with some later developments. It seems that the amount of information in the CSD (and other structural databases) and the knowledge on the nature of, and the correlations within, this body of information should allow one—in the near future—to make credible interpolations and possibly predictions of structures and their properties with machine learning methods.

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Section: Interpretation Of Correlations Between Structural Parametersmentioning

confidence: 88%

“…The first such trajectory was mapped with complexes of Cd 2+ , a 4d 10 transition metal ion coordinated to various electronegative ligands L, L′ and thiolates – SR:

Section: Other Structure Correlations Ligand Exchange At Metal Ions C...mentioning

confidence: 99%