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  • 1
    Digitale Medien
    Digitale Medien
    Valency. II. Applications to molecules with first-row atoms (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 511-527 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Valency of first-row atoms ; Free valence ; Bond indices ; Natural hybrids
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A quantum chemical definition of valency proposed in Part I is used to calculate the valency of carbon, nitrogen, oxygen, lithium, beryllium and boron in a number of compounds with the SINDO1 method. It is demonstrated that consistency of the basis set is necessary for comparable results. The general features of valency and bonding in these molecules are discussed. The π-electron concept of free valence is generalised to sigma systems and atoms in molecules are classified as subvalent, normal or hypervalent. The relation between valency and natural hybrid occupancy is illustrated. The symmetry properties of natural hybrid orbitals are discussed by means of group theory. A preliminary attempt is made to relate covalency and covalent reactivity. Bond indices and the σ, π character of bonds are obtained by a suitable partitioning and projection of valency into bonding and antibonding contributions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02394810
    Standort Signatur Erwartet Verfügbarkeit
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    Artikel (Nationallizenzen)
    Volltext
  • 2
    Digitale Medien
    Digitale Medien
    On the definition of valence of functional groups in molecules (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 165-176 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Group valence ; Functional groups ; Multicenter bonding
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The quantum chemical definition of valence as a property of an atom in a molecule was generalized to functional groups in molecules. The new definition was applied to a series of functional groups in simple organic molecules. The results were found to be in agreement with expectation on the basis of classical valence rules. CH2, N2 and CO group valences in selected organic molecules are compared. Group valences for systems violating the classical valence rules are also briefly discussed with an emphasis on the role of multicenter bonding in the phenomenon of hyper- and subvalence. Finally, Si2 groups serve to probe the bulk character of small and medium silicon clusters.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113350
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    Valency. II. Applications to molecules with first-row atoms (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 511-527 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Valency of first-row atoms ; Free valence ; Bond indices ; Natural hybrids
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A quantum chemical definition of valency proposed in Part I is used to calculate the valency of carbon, nitrogen, oxygen, lithium, beryllium and boron in a number of compounds with the SINDO1 method. It is demonstrated that consistency of the basis set is necessary for comparable results. The general features of valency and bonding in these molecules are discussed. The π-electron concept of free valence is generalised to sigma systems and atoms in molecules are classified as subvalent, normal or hypervalent. The relation between valency and natural hybrid occupancy is illustrated. The symmetry properties of natural hybrid orbitals are discussed by means of group theory. A preliminary attempt is made to relate covalency and covalent reactivity. Bond indices and the σ, π character of bonds are obtained by a suitable partitioning and projection of valency into bonding and antibonding contributions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00552653
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 4
    Digitale Medien
    Digitale Medien
    On the definition of valence of functional groups in molecules (1996)
    Springer
    Theoretica chimica acta 93 (1996), S. 165-176 
    Details
    ISSN: 0040-5744
    Schlagwort(e): Key words: Group valence ; Functional groups ; Multicenter bonding
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract.  The quantum chemical definition of valence as a property of an atom in a molecule was generalized to functional groups in molecules. The new definition was applied to a series of functional groups in simple organic molecules. The results were found to be in agreement with expectation on the basis of classical valence rules. CH2, N2 and CO group valences in selected organic molecules are compared. Group valences for systems violating the classical valence rules are also briefly discussed with an emphasis on the role of multicenter bonding in the phenomenon of hyper- and subvalence. Finally, Si2 groups serve to probe the bulk character of small and medium silicon clusters.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113350
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
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