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Z~-Methods (electronic zt-charges) O Htickel 3o): / / 1 1 ~ . 95 Butadiene /o. 61 Nitrobenzcne 7s) Azulene (Berfftier Ref. o~ o . ~ ~ f o Butadiene 76) ~ Azulene (Julg, Ref. 149 ] o~o ~~ o~. l . 969 Azulene (Brown, Ref. 162 H N(9)-purine 821 On the Description of Molecules For the same molecule there are sometimes very striking disagreements between different calculations: this is not necessarily the fault of the method, for it is quite possible t h a t it m a y rather be due to the definition a d o p t e d for the charges.

Phys. 43, 5136 (1965). : Theoret. Chim. Acta 70, 461 (1968). 90) Bach, M. , Labarre, J. : J. Mol. Struct. 13, 171 (1972). : Theoret. China. Acta 9, 279 (1968). : J. Chem. Soc. 1958, 4031. In: Electronic aspects of biochemistry, ed. by B. Pullman, p. 221. New York: Academic Press 1964. : J. Chem. Soc. B, 674 (1969). , Malrien, J. : Theoret. Chim. Acta 13, 1 (1968). : Theoret. Chim. Acta 31, 1 (1973). 96) Wahl, A. : Science 151, 961 (1966). : J. Chim. Phys. 55, 754 (1958); 57, 53 (1960). 98) Beebe, N.

Schematic representation of the partitioning of charges in the methane molecule If a molecule has lone pairs, a similar procedure will apply. For instance, in the case of the ammonia molecule, the + 5 charge of the nitrogen core will be partitioned into three + 1 charges, each of which will be associated with a pair of electrons and a proton, and one + 2 charge, to be associated with the lone pair (Fig. 7). 29 A. Julg \ 0 / @ | Fig. 7. Schematic representation of the partitioning of charges in the ammonia molecule The moment of the N H bond and the moment of the lone pair are thus defined.

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