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Alternant hydrocarbons can be defined as those conjugated unsaturated systems which are either acyclic or do not contain an odd-membered ring; see Ref. [3b].
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88
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0042370282
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note
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This relationship does not hold in general for in general for non-alternant hydrocarbons, since the π-LMOs of three-and seven-membered rings are more delocalized (and those of five-membered rings are more localized) than the corresponding acyclic reference structure π-LMOS.
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90
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0042871404
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note
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N is also partitioned into σ-and π-components, according to the formal number of σ-and π-electrons on each atomic center. This approach has been criticised however, on the ground that delocalization is an electronic effect and is therefore intrinsically different from nuclear repulsions; see Ref. [10b].
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See Ref. [3c], p. 39
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See Ref. [3c], p. 39.
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100
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0041869344
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note
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2h symmetry point group) always lead to a maximum value of the localization sum defined by Eq. (11); see Ref. [34].
-
-
-
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105
-
-
0042370279
-
-
note
-
CC LMOs of benzene, which stands in sharp contrast with that of the corresponding LMOs in singlet cyclobutadiene and in 1,3,5-hexatriene, could be indicative, as suggested by Dewar [42], of the presence of σ-aromaticity on the six-membered carbon-carbon ring.
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106
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0021757419
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see also Ref. [3c], ch. 7
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