The optoelectronic properties of conjugated porphyrin arrays render them excellent candidates for use in a variety of molecular electronic devices. Understanding the factors controlling the electron delocalization in these systems is important for further developments in this field. Here, we use transient EPR and ENDOR (Electron Nuclear Double Resonance) to study the extent of electronic deloca...

In the present work, we analyze the pi-electronic delocalization in a series of annulenes and their dications and dianions by using electron delocalization indices calculated in the framework of the quantum theory of atoms in molecules. The aim of our study is to discuss the Hückel's 4n + 2 rule from the viewpoint of pi-electronic delocalization. Our results show that there is an important incr...

The title N-heterocyclic carbene derivative, C(23)H(30)N(5) (+)·Br(-)·0.25H(2)O, was synthesized using microwave heating and was characterized by (1)H and (13)C NMR spectroscopy and a single-crystal X-ray diffraction study. The structure of the title compound are stabilized by a network of intra- and inter-molecular C-H⋯Br hydrogen-bonding inter-actions. The crystal structure is further stabili...

Spin polarization in the electron transmission of radicals is important for understanding single-molecule conductance experiments focusing on shot noise, Kondo properties, or magnetoresistance. We study how stable radical substituents can affect such spin when attached to oligo(p-phenyleneethynylene) (OPE) backbones. find that it not straightforward translate density a substituent into spin-dep...

The cation of the title salt, C(34)H(45)N(2) (+)·PF(6) (-), is a protonated form of an unsymmetrical overcrowded β-imino-amine. The observed bond lengths [C-N = 1.326 (4)-1.341 (4) Å and C-C = 1.383 (4)-1.391 (4) Å] suggest significant delocalization within the π system of the N C C C N backbone.

In the title compound, C(8)H(8)N(4)·C(8)H(8)N(4), two tautomers, viz. 3-phenyl-1,2,4-triazol-5-amine and 5-phenyl-1,2,4-triazol-3-amine, are crystallized together in equal amounts. The 3-phenyl-1,2,4-triazol-5-amine mol-ecule is essentially planar; the phenyl ring makes a dihedral angle of 2.3 (2)° with the mean plane of the 1,2,4-triazole ring. In the 5-phenyl-1,2,4-triazol-3-amine tautomer, t...

We study natural semantic fragments of the π-calculus: depthbounded processes (there is a bound on the longest communication path), breadth-bounded processes (there is a bound on the number of parallel processes sharing a name), and name-bounded processes (there is a bound on the number of shared names). We give a complete characterization of the decidability frontier for checking if a π-calcul...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The title mol-ecule, C(9)H(8)BrNO, approximates a full planar conformation. The inter-planar angle between the benzene and five-membered rings of the indoline system is 1.38 (1)°. There is an obvious π-delocalization involving the N-C=O group in the five-membered ring, which is greater than that involving the N-C C(benzene) group.