Quantum mechanics calculations, basicity and crystal structure: the route to transition metal complexes of azahelicenes.
Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.
INSTM R.U. and Dipartimento di Ingegneria Industriale, Università di Bergamo, Viale Marconi 5, 24044 Dalmine BG, Italy.
Tullio
T
Caronna
Franca
F
Castiglione
Antonino
A
Famulari
Francesca
F
Fontana
Luciana
L
Malpezzi
Andrea
A
Mele
Daniele
D
Mendola
Isabella Natali
IN
Sora
D000465:Algorithms; D000468:Alkalies / Q000737:chemistry; D001372:Aza Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D003198:Computer Simulation; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D011083:Polycyclic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D021241:Spectrometry, Mass, Electrospray Ionization; D028561:Transition Elements / Q000737:chemistry*
D000468:Alkalies; D001372:Aza Compounds; D056831:Coordination Complexes; D011083:Polycyclic Compounds; D028561:Transition Elements; C031660:helicenes