TY  - JOUR
A1  - Senge, Mathias O.
A1  - Flanagan, Keith J.
A1  - Ryan, Aoife A.
A1  - Ryppa, Claudia
A1  - Donath, Mandy
A1  - Twamley, Brendan
T1  - Conformational and structural studies of meso monosubstituted metalloporphyrins-Edge-on molecular interactions of porphyrins in crystals
JF  - Tetrahedron
N2  - A series of meso monosubstituted metalloporphyrins were synthesized to assess the structural chemistry of porphyrins with only one substituent. The structures of four nickel(II) and zinc(II) complexes with either alkyl or aryl residues indicate primarily planar macrocycles. This gives rise to a different type of pi-interactions in the crystal and the formation of dimeric, trimeric or tetrameric porphyrin units that function as building blocks for the overall crystal structure. Notably, some structures exhibit a unique edge-on packing of porphyrins, while the molecules of (5-n-butylporphyrinato)nickel(II) forms an unusual bilayer type structure where rows of two porphyrin macrocycles are separated by the alkyl residues arranged in a head-to-head fashion. This adds to the canon of intermolecular porphyrin packing arrangements and is of relevance for the preparation of ordered nanoscopic porphyrin devices. (C) 2015 Elsevier Ltd. All rights reserved.
KW  - Porphyrins
KW  - Conformational analysis
KW  - Tetrapyrroles
KW  - Crystal structure
KW  - Crystal packing
Y1  - 2016
U6  - https://doi.org/10.1016/j.tet.2015.11.008
SN  - 0040-4020
VL  - 72
SP  - 105
EP  - 115
PB  - Elsevier
CY  - Oxford
ER  - 
TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
A1  - Schulz, Stefanie
A1  - Wacker, Philipp
T1  - Interplay of para- and diatropic ring currents [(anti)aromaticity] of macrocyclic rings subject to conformational influences, further annelation and hydrogenation of aromatic ring moieties
JF  - Tetrahedron
N2  - The spatial magnetic properties (Through Space NMR Shieldings-TSNMRS) of a variety of porphyrins, hemiporphyrazines and tetraoxo[8]circulenes have been computed, visualized as Iso-chemical Shielding Surfaces (ICSS) of various size and direction, and were examined subject to the interplay of present (para)-diatropic ring currents [(anti)aromaticity] and influences on the latter property originating from the macrocyclic ring conformation, further annelation and partial to complete hydrogenation of aromatic ring moieties. Caution seems to be indicated when concluding from a single NICS parameter to present (para)diatropic ring currents [(anti)aromaticity]. (C) 2014 Elsevier Ltd. All rights reserved.
KW  - Porphyrins
KW  - Hemiporphyrazines
KW  - Tetraoxo[8]circulenes
KW  - (Anti)aromaticity
KW  - Anisotropy effect
KW  - Theoretical calculations
Y1  - 2014
U6  - https://doi.org/10.1016/j.tet.2014.10.018
SN  - 0040-4020
VL  - 70
IS  - 48
SP  - 9230
EP  - 9239
PB  - Elsevier
CY  - Oxford
ER  -