The molecular photophysics of 10-phenyl-10 H ,10? -spiro[acridine-9,9?-anthracen]-10?-one (ACRSA) are used as an ideal molecule to probe how external factors affect the TADF and rISC mechanisms.

Based on the local Shannon entropy concept in information theory, a new measure of aromaticity is introduced. This index, which describes the probability of electronic charge distribution between atoms in a given ring, is called Shannon aromaticity (SA). Using B3LYP method and different basis sets (6-31G**, 6-31+G** and 6-311++G**), the SA values of some five-membered heterocycles, C(4)H(4)X, a...

A new formulation of a pose refinement technique using “active” models is described. An error term derived from the detection of image derivatives close to an initial object hypothesis is linearised and solved by least squares. The method is particularly well suited to problems involving external geometrical constraints (such as the ground-plane constraint). We show that the method is able to r...

Four fundamental physical parameters of series of benzene derivatives were studied to ascertain correlations with biological activity. These included octanol/water coefficient, vapor pressure, infrared absorption (out-of-plane C-H vibration), and the pi values. Each physicochemical constant exhibited a partial correlation with biological activity suggesting that each played a role. It was presu...

In the mol-ecular structure of the title compound, C(15)H(13)ClNO(2) (+)·CF(3)SO(3) (-), the meth-oxy groups are nearly coplanar with the acridine ring system, making dihedral angles of 0.4 (2) and 5.1 (2)°. Multidirectional π-π contacts between acridine units are observed in the crystal structure. N-H⋯O and C-H⋯O hydrogen bonds link cations and anions, forming a layer structure.