Abstract
Two general relation between bond orderl and bond distance d (Å) are proposed:
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1.
between atomssp 2-hybridised of second and third row:
$$d_{PQ} = \left[ {0,731 + 0,3181\left( {n_P + n_Q } \right) - 0,1477\left( {\zeta _P + \zeta _Q } \right)} \right] - 0,020 + 0,0523\left( {\zeta _P + \zeta _Q } \right)l_{PQ} $$,ζ=Z/n,Z=Slater's effective nuclear charge of theπ-orbital).
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2.
between atomssp-hybridised of the second row:
$$d_{PQ} = \left[ {1,904 - 0,123\left( {\zeta _P + \zeta _Q } \right)} \right] - \left[ {0,075 + 0,023\left( {\zeta _P + \zeta _Q } \right)} \right]l_{PQ} $$(l=total bond orderπ+π′).
Résumé
Deux formules générales entre l'indice de liaisonl et la distance interatomiqued (Å) sont proposées:
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1.
entre atomes des lignesn=2 et 3, hybrides ensp 2:
$$d_{PQ} = \left[ {0,731 + 0,3181\left( {n_P + n_Q } \right) - 0,1477\left( {\zeta _P + \zeta _Q } \right)} \right] - 0,020 + 0,0523\left( {\zeta _P + \zeta _Q } \right)l_{PQ} $$(ζ=Z/n, Z=charge effective de Slater de l'orbitale π).
-
2.
entre atomes de la lignen=2, hybridés en sp:
$$d_{PQ} = \left[ {1,904 - 0,123\left( {\zeta _P + \zeta _Q } \right)} \right] - \left[ {0,075 + 0,023\left( {\zeta _P + \zeta _Q } \right)} \right]l_{PQ} $$(l=indice totalπ+π′).
Zusammenfassung
Zwei allgemeine Beziehungen zwischen Bindungsindexl und Bindungsabstandd (Å) werden vorgeschlagen:
-
1.
zwischensp 2-hybridisierten Atomen der zweiten und dritten Reihen (n=2, 3):
$$d_{PQ} = \left[ {0,731 + 0,3181\left( {n_P + n_Q } \right) - 0,1477\left( {\zeta _P + \zeta _Q } \right)} \right] - 0,020 + 0,0523\left( {\zeta _P + \zeta _Q } \right)l_{PQ} $$(ζ=Z/n, Z=Slater's effective Kernladung der π-Orbitale).
-
2.
zwischensp-hybridisierten Atomen der zweiten Reihe:
$$d_{PQ} = \left[ {1,904 - 0,123\left( {\zeta _P + \zeta _Q } \right)} \right] - \left[ {0,075 + 0,023\left( {\zeta _P + \zeta _Q } \right)} \right]l_{PQ} $$(l=Gesamt-π+π′-Bindungsindex).
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Julg, A., Julg, O. Relation générale entre l'indice de liaison et la distance interatomique dans les molécules conjuguées, planes et linéaires. Theoret. Chim. Acta 22, 353–360 (1971). https://doi.org/10.1007/BF01036038
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DOI: https://doi.org/10.1007/BF01036038