Principal component analysis of the structures of the 1,2-diaminobenzene derivatives chelated to metal ions: correlation between structural parameters and redox behavior

Carugo, Oliviero

doi:10.1016/0020-1693(93)03689-8

Cited by 4 publications

(2 citation statements)

References 72 publications

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“…Garner & Orpen, 1993;Crispini et al, 1996). Others have studied the behaviour of ligands that have variable oxidation state, which can be determined from the structural data on the basis of the ligand geometry (Carugo, 1994). Cundari has recently reported novel approaches to the study of metal± ligand multiple bonds (Cundari & Russo, 2001).…”

Section: Metal±ligand Bondingmentioning

confidence: 99%

Applications of the Cambridge Structural Database to molecular inorganic chemistry

Orpen

2002

Acta Crystallogr B Struct Sci

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Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identi®ed, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the identi®cation of reaction paths and related conformational analyses based on the structure correlation hypothesis, and the identi®cation of common and presumably energetically favourable intermolecular interactions. In many of these areas, the availability of plentiful structural data from the CSD is set against the emergence of high-quality computational data on the geometry and energy of inorganic complexes.

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Section: Metal±ligand Bondingmentioning

confidence: 99%

Applications of the Cambridge Structural Database to molecular inorganic chemistry

Orpen

2002

Acta Crystallogr B Struct Sci

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“…28 crystallographically independent structures, characterized by the following variables: C1--N1, C2--N2, C1---C2, C3---C4, C4---C5, C5---C6 and CI--C6. Data from Carugo (1994) and Carugo, Djinovic, Rizzi & Bisi Castellani (1991b). No outliers were detected.…”

Section: Comparison Between the Fp And Other Methods Discriminating Pmentioning

confidence: 99%

Use of the estimated errors of the data in structure-correlation studies

Carugo¹

1995

Acta Crystallogr Sect B

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Novel statistical and numerical methods of data analysis, which make extensive use of the estimated errors (e.s.d.'s) of the data are presented and applied to structure-correlation problems. The novel procedures concern both univariate (histogram representation, HR) and multivariate (cluster analysis, CA, and principalcomponent analysis, PCA) statistical techniques. In the case of HR, the problem of optimally selecting the dimensions of the spaces is bypassed by convoluting a series of normal functions. In the case of CA, a probability significance is given to the similarity between two (or more than two) objects. In the case of PCA, a cross-validation technique, which takes into account the e.s.d.'s of the row data, allows the determination of the dimensionality of the principal-component space, easy detection of outliers with respect to any principal component, and evaluation of a more comprehensive percentage of the variance described by the principal components.

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Redox-Active Catecholate-Type Ligands

Heyduk¹,

Charette²

2021

Comprehensive Coordination Chemistry III

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Principal component analysis of the structures of the 1,2-diaminobenzene derivatives chelated to metal ions: correlation between structural parameters and redox behavior

Cited by 4 publications

References 72 publications

Applications of the Cambridge Structural Database to molecular inorganic chemistry

Applications of the Cambridge Structural Database to molecular inorganic chemistry

Use of the estimated errors of the data in structure-correlation studies

Redox-Active Catecholate-Type Ligands

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