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Cover Image, Volume 113, Issue 18
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24519
Subject(s) - cover (algebra) , steric effects , conjugated system , computer science , quantum , citation , chemistry , combinatorics , crystallography , polymer , physics , mathematics , stereochemistry , quantum mechanics , library science , organic chemistry , engineering , mechanical engineering
Poly(3‐hexylthiophene) is one of the most widespread conjugated polymers for organic electronics applications. Yet none of the atomistic models proposed for its crystal structure is fully satisfactory from a quantitative standpoint. Although the effect of the aliphatic side chains on crystal packing is now clear, it is common practice in theoretical investigations to approximate them to a rigid, fully extended arrangement or to shorten/remove them completely. In the cover article by Antonino Famulari et al. on page 2154 , the conformational problem of a hexyl residue is tackled by quantum mechanical means without any a priori assumption but steric packing constraints.