TY - JOUR
T1 - Molecular analogs of the hemihelix
T2 - A computational study of chain molecules containing left- and right-handed helices
AU - Pichierri, Fabio
PY - 2014/8/28
Y1 - 2014/8/28
N2 - Using density functional theory (DFT) we design two novel chain molecules containing a left-handed (thia)helicene unit connected to a right-handed (thia)helicene unit via a phosphorousphosphorous (PP) bond. These chains represent the molecular analogs of the novel hemihelix structure recently discovered by a group of Harvard University scientists. The HOMO and LUMO levels of the heterochiral chains, termed hemihelicenes, are localized on the left- and right-handed blocks, respectively. In contrast, the frontier orbitals of the chains containing homochiral (thia)helicenes connected by a PP bond are delocalized all over the chain.
AB - Using density functional theory (DFT) we design two novel chain molecules containing a left-handed (thia)helicene unit connected to a right-handed (thia)helicene unit via a phosphorousphosphorous (PP) bond. These chains represent the molecular analogs of the novel hemihelix structure recently discovered by a group of Harvard University scientists. The HOMO and LUMO levels of the heterochiral chains, termed hemihelicenes, are localized on the left- and right-handed blocks, respectively. In contrast, the frontier orbitals of the chains containing homochiral (thia)helicenes connected by a PP bond are delocalized all over the chain.
UR - http://www.scopus.com/inward/record.url?scp=84905170040&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84905170040&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.07.005
DO - 10.1016/j.cplett.2014.07.005
M3 - Article
AN - SCOPUS:84905170040
VL - 610-611
SP - 56
EP - 61
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -