ISSN:
1572-9001
Keywords:
Molecular mechanics simulation
;
crystal structure analysis
;
charge transfer
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A molecular mechanics simulation of the structure of 7,14-dicarbonylethoxyacenaphth[l,2-k]fluoranthene,1, indicated a preferred geometry for the hindered substituents in which the carbonyl groups were constrained to an anti conformation because of the steric hindrance associated with the in-plane buttressing hydrogen atoms. X-ray crystallographic analysis of1 verifies the correctness of the computation. Compound1 and tetracyanoquinodimethane,2, form a charge transfer complex, and a crystal structure analysis shows a slightly offset, nearly parallel arrangement of the acceptor with the π cloud of the donor. The interplanar distance of 3.45 Å between acceptor and donor lies within the statistical limits of the interplanar distance of π complexes formed between2 and a variety of PAH donors. The steric hindrance caused by the substituents in1 appears to offer only minimal interference to the formation of the π complex.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00672099
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