topological indices are the numerical value associated with chemical constitution purporting for correlation ofchemical structure with various physical properties, chemical reactivity or biological activity. graph theory is adelightful playground for the exploration of proof techniques in discrete mathematics and its results haveapplications in many areas of sciences. one of the useful indices ...

Topological indices are the numerical value associated with chemical constitution purporting for correlation ofchemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is adelightful playground for the exploration of proof techniques in Discrete Mathematics and its results haveapplications in many areas of sciences. One of the useful indices ...

The dependence of the Dewar resonance energy (DRE) on the Kekulé structure count (K) was found to be significantly different from that earlier anticipated. Within classes of benzenoid isomers, the DRE increases either as K for 0.3 or as (ln K) for 2. Both functional dependencies result in approximate expressions for DRE of nearly equal accuracy. Approximations of the form DRE a K + b and DRE a'...

Topological resonance energy method, derived as a variant of Dewar resonance energy concept, and expressed by adjacency algebra formalism, has been for years applied for successful prediction of aromatic properties of conjugated organic and inorganic species. In this work a numerical value of TRE has been discussed in light of its physical meaning. Normalization method of this value has been pr...

The (6-4) adducts and their Dewar isomers play an important role in cytotoxicity and mutation in skin cells exposed to sunlight. Structural study of the DNA duplex containing a site-specific photoproduct is an essential step toward understanding the molecular mechanism of the mutagenesis and the repair activity of UV-irradiated DNA. Here we use 1H NMR spectroscopy and full relaxation matrix ref...

We performed a comparative theoretical study of the relaxation mechanisms of the excited states of uracil and 4-pyrimidinone with the CASSCF, CASPT2, and CC2 ab initio methods. The calculated vertical excitation energies agree with the experimental UV absorption maxima of the two compounds. Three low-lying conical intersections between the S(0) and S(1) states (one for uracil, two for 4-pyrimid...