A comprehensive theoretical treatment is presented for the electronic excitation spectra of ca. 50 different mono-, di-, and tetrasubstituted naphthalenediimides (NDI) using time-dependent density functional theory (TDDFT) at ZORA-CAM-B3LYP/TZ2P//ZORA-BP86/TZ2P with COSMO for simulating the effect of dichloromethane (DCM) solution. The substituents -XHn are… (More)
In the title compound, (C11H14N)[AlCl4], the nitrilium (systematic name: 2,2-dimethyl-N-phenyl-propane-nitrilium) ion adopts a slightly distorted linear configuration [C-N C = 178.87 (16) and N C-C = 179.13 (17)°]. In the crystal, while there are no inter-molecular hydrogen bonds, pairs of nitrilium ions are linked through π-π inter-actions [inter-centroid… (More)
To maintain the integrity of the genome, multiple DNA repair systems exist to repair damaged DNA. Recognition of altered DNA, including bulky adducts, pyrimidine dimers and interstrand crosslinks (ICL), partially depends on proteins containing helix-hairpin-helix (HhH) domains. To understand how ICL is specifically recognized by the Fanconi anemia proteins… (More)
The valence isomerization of the all-carbon and heteroelement analogues of cyclohepta-1,3,5-triene into the corresponding bicyclo[4.1.0]hepta-2,4-dienes is reviewed to show the impact of the heteroatom on the stability of both valence isomers. The focus is on the parent systems and their synthetic applications.
II (2,2'-bipyridine)(mes) 2 and [Fe II (2,2'-bipyridine)(mes) 2 ]-, a Complex Containing a 2,2'-Bipyridyl Radical Anion, " Inorg.
The rearrangements for 2-phospha-4-silabicyclo[1.1.0]butane, analogous to the valence isomerization of the hydrocarbons bicyclobutane, 1,3-butadiene, and cyclobutene, were studied at the (U)QCISD(T)/6-311+G**//(U)QCISD/6-31G* level of theory. The monocyclic 1,2-dihydro-1,2-phosphasiletes are shown to be the thermodynamically preferred product, in contrast… (More)