Some reflections on the topological structure of covalent molecules

Rouvray, Dennis H.

doi:10.1021/ed052p768

Cited by 14 publications

(6 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The terms of the symbolic equations are in fact acyclic multigraphs [23,24] whose edges are determined by the bond connectivities in conjugated tautomeric forms. Graphs of the real structures must also contain edges of cyclic compounds, which increases the cyclomatic number of a graph [24]. Graphs of the real structures must also contain edges of cyclic compounds, which increases the cyclomatic number of a graph [24].…”

Section: Via Vibmentioning

confidence: 99%

General Principles of the Design of Tautomeric Systems

Минкин

Olekhnovich

Zhdanov

1988

Molecular Design of Tautomeric Compounds

View full text Add to dashboard Cite

Analysis of the concept of tautomerism, of the domain of chemical transformations regarded as tautomeric and the detailed examination of the carbonotropic tautomerism reactions makes it possible to attempt the formulation of general principles of target-oriented construction of tautomeric systems on the basis of migration processes.In its essence, this task consists in the prediction and design of a reversibl)!equilibrated molecular system whose thermodynamic and activation parameters correspond to the commonly accepted scale of tautomeric processes (Equation (1.5». A simplified, though costly, approach is, in principle, possible: i.e. straightforward calculation of differences between free energies of tautomers as well as between activation energies for the forward and reverse potentially tautomeric reactions. This approach, while not requiring any efforts of chemical imagination, is fraught with practical difficulties and complications associated with the choice of the appropriate methods of quantum mechanical calculations. V. I. Minkin et al. (eds.), Molecular Design of Tautomeric Compounds

show abstract

Section: Via Vibmentioning

confidence: 99%

General Principles of the Design of Tautomeric Systems

Минкин

Olekhnovich

Zhdanov

1988

Molecular Design of Tautomeric Compounds

View full text Add to dashboard Cite

show abstract

“…For example, they appear in molecular formulas of compounds, as stoichiometric coefficients in balanced chemical equations, as oxidation states of elements, as Miller indices and space groups in X-ray crystallography, as quantum numbers in atomic orbitals, as exponents in concentration terms in rate laws, as topological indices in knot theory applied to polymers, and as peak ratios and multiplicities in the characterization of functional groups in NMR peaks. They are also the basis of graph theoretical methods including deducing the expected minimum number of rings and unsaturations for a given molecular formula [126], counting and enumerating all possible structural isomers for a given molecular formula of a hydrocarbon [127–128], and parameterizing chemical properties with topological indices [129–131]. However, none of these integer applications involves partitioning of those integers.…”

Section: Introductionmentioning

confidence: 99%

A new paradigm for designing ring construction strategies for green organic synthesis: implications for the discovery of multicomponent reactions to build molecules containing a single ring

Andraos¹

2016

Beilstein J. Org. Chem.

View full text Add to dashboard Cite

A new way of developing novel synthesis strategies for the construction of monocyclic rings found in organic molecules is presented. The method is based on the visual application of integer partitioning to chemical structures. Two problems are addressed: (1) the determination of the total number of possible ways to construct a given ring by 2-, 3-, and 4-component couplings; and (2) the systematic enumeration of those possibilities. The results of the method are illustrated using cyclohexanone, pyrazole, and the Biginelli adduct as target ring systems with a view to discover new and greener strategies for their construction using multicomponent reactions. The application of the method is also extended to various heterocycles found in many natural products and pharmaceuticals.

show abstract

“…Connectivity indices, as all graph-theoretical indices [1][2][3][4], are derived from molecular graphs, and molecular graphs are derived from constitutional formulas. Despite the correlation, the molecular graph does not match entirely to constitutional formulas.…”

Section: Introductionmentioning

confidence: 99%

Stability prediction of copper(II) complexes with peptides containing cysteinic disulfide bridge by models based on the connectivity index ³χ^v

Miličević

Raos

2014

Journal of Coordination Chemistry

View full text Add to dashboard Cite

The article is a continuation of our work on the modeling of the stability of complex compounds. For copper(II) complexes with five protonated and deprotonated cyclic oligopeptides containing a disulfide bridge, we developed two common models. The variables used in both models are valence molecular connectivity index of the third order, 3 χ v , and indicator variable(s), In or In 1 and In 2 . The model with In 1 and In 2 (they represent the number of terminal and non-terminal glycine residues, respectively) yielded better estimates (S.E. cv = 0.51) than the model with In (= In 1 + In 2 ); S.E. cv = 0.60.

show abstract

Some reflections on the topological structure of covalent molecules

Cited by 14 publications

References 13 publications

General Principles of the Design of Tautomeric Systems

General Principles of the Design of Tautomeric Systems

A new paradigm for designing ring construction strategies for green organic synthesis: implications for the discovery of multicomponent reactions to build molecules containing a single ring

Stability prediction of copper(II) complexes with peptides containing cysteinic disulfide bridge by models based on the connectivity index ³χ^v

Contact Info

Product

Resources

About

Some reflections on the topological structure of covalent molecules

Cited by 14 publications

References 13 publications

General Principles of the Design of Tautomeric Systems

General Principles of the Design of Tautomeric Systems

A new paradigm for designing ring construction strategies for green organic synthesis: implications for the discovery of multicomponent reactions to build molecules containing a single ring

Stability prediction of copper(II) complexes with peptides containing cysteinic disulfide bridge by models based on the connectivity index 3χv

Contact Info

Product

Resources

About

Stability prediction of copper(II) complexes with peptides containing cysteinic disulfide bridge by models based on the connectivity index ³χ^v