Quantum-Chemical Simulation of the Structure of Charge-Transfer Complexes of 9,10-Phenanthrenequinone Nitro-Derivatives with Phenanthrene. Crystal and Molecular Structure of 1 : 1 Complex of 2,4,7-Trinitro-9,10-phenanthrenequinone with Phenanthrene

Charge Transfer Complexes of 1,3,6-Trinitro-9,10-phenanthrenequinone with Polycyclic Aromatic Compounds

“…The C=O bond lengths in I (1.2103( 13) and 1.2135(13) Å, Table 2, Figure 3) do not differ from those in II (1.211(2) и1.217(2) Å) [11] and III (1.211(2) и1.216(2) Å) [12]. The bond C 5 -C 6 in I (1.5379(15) Å) is significantly longer than the standard single bond of C(sp 2 )-C(sp 2 ) type (1.479 Å) [15].…”

“…The molecular structure of PQ was determined for the first time, although in a complex with AN. It is interesting to discuss and compare the main geometric features of PQ and 2,4,7-trinitro-9,10-phenathrenequinone (TNPQ), especially in complexes with AN (II [11]) and PA (III [12]).…”

“…Two sets of experimentally determined CT absorption bands for complexes [PQ-PA] and [PQ-AN] measured in CH 2 Cl 2 and toluene are available in the literature. Solutions of complex with phenanthrene absorb at 490 and 495 nm [12], while [PQ-AN] spectra show peaks at 658 and 641 nm for dichloromethane and toluene, respectively [11]. The presence of the charge-transfer bands in the absorption spectra of the complexes is a reliable confirmation of the CTC formation.…”

“…There have been only a few studies on CTCs with 9,10-phenanthrenequinone nitro derivatives as acceptors [10][11][12]. In [11,12], a series of CTCs based on anthracene, phenanthrene, and 9,10-phenanthrenequinone derivatives was studied.…”

“…There have been only a few studies on CTCs with 9,10-phenanthrenequinone nitro derivatives as acceptors [10][11][12]. In [11,12], a series of CTCs based on anthracene, phenanthrene, and 9,10-phenanthrenequinone derivatives was studied. Of all the derivatives considered, 1,3,6-trinitro-9,10-phenanthrenequinone showed the strongest acceptor properties.…”