On the accuracy of theoretically and experimentally determined electron densities of polar bonds

Journal of Physical Chemistry A

Volumn 108, Issue 43, 2004, Pages 9442-9452

  Henn, Julian ^a   Ilge, Dagmar ^a   Leusser, Dirk ^a   Stalke, Dietmar ^a   Engels, Bernd ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CONCENTRATION (PROCESS); ELECTRON ENERGY LEVELS; ELECTRON RESONANCE; QUANTUM THEORY; TOPOLOGY;

DATA SETS; POLAR BONDS; RESIDUAL DENSITY; VALENCE-SHELL CHARGE CONCENTRATIONS (VSCC);

CARRIER CONCENTRATION;

EID: 8344230610     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047840a     Document Type: Article

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72. The two main Lewis structures for compound 1a (see Figure 1) can be obtained from those of compounds 1b, because 1b is built up from two la mnomers. The main Lewis structure of la is obtained from Ls 1 of compound 1h by omitting the upper monomer. The other, considerably less important structure is obtained from Ls 2 of 1b by omitting me upper monomer. The third Lewis structure found for 1b does not appear for 1a. As can be seen from Table 12, only one dominant Lewis structure remains.