TY - JOUR
T1 - Wechselwirkungen in kristallen, 95. - Formyl(2-pyridyl)amin
T2 - Monomer in der gasphase, dimer im kristall
AU - Bock, Hans
AU - Van, Tran T.H.
AU - Solouki, Bahman
AU - Schödel, Holger
AU - Artus, Georg
AU - Herdtweck, Eberhardt
AU - Herrmann, Wolfgang A.
PY - 1996/3
Y1 - 1996/3
N2 - The title molecule [HC]4NC-NH-CHO (2), an α-aminopyridine derivative, forms a dimer via an hydrogen bridge pair (NH⋯N)2 in the crystal. In the gasphase, however, it remains a monomer as proven by the well-resolved He(I) photoelectron spectrum and its Koopman's assignment, IEnv = -εJSCF, of the radical cation state pattern. The enthalpy difference for dimerization is approximated by AM1 calculations to be rather small. Nevertheless, on crystallization either from an aprotic solution or by sublimation through the gasphase, due to the cooperative effect and to the density-dependent increase in lattice energy, a self-organization to the dimer is observed.
AB - The title molecule [HC]4NC-NH-CHO (2), an α-aminopyridine derivative, forms a dimer via an hydrogen bridge pair (NH⋯N)2 in the crystal. In the gasphase, however, it remains a monomer as proven by the well-resolved He(I) photoelectron spectrum and its Koopman's assignment, IEnv = -εJSCF, of the radical cation state pattern. The enthalpy difference for dimerization is approximated by AM1 calculations to be rather small. Nevertheless, on crystallization either from an aprotic solution or by sublimation through the gasphase, due to the cooperative effect and to the density-dependent increase in lattice energy, a self-organization to the dimer is observed.
KW - 2-Pyridylamine derivatives
KW - Crystal structure
KW - Photoelectron spectrum
KW - Semiempirical calculations
UR - http://www.scopus.com/inward/record.url?scp=33748885785&partnerID=8YFLogxK
U2 - 10.1002/jlac.199619960316
DO - 10.1002/jlac.199619960316
M3 - Artikel
AN - SCOPUS:33748885785
SN - 0947-3440
SP - 403
EP - 407
JO - Liebigs Annales
JF - Liebigs Annales
IS - 3
ER -