Molecular geometries of benzene and its 18 monosubstituted derivatives were optimized at B3LYP/6-311+G** level of theory. The changes of pi-electron delocalization of the benzene fragment were estimated by use of aromatic stabilization energies (ASE) based on different homodesmotic reaction schemes, geometry-based HOMA model, magnetism-based NICS, NICS(1), NICS(1)zz, and an electronic delocaliz...

Electron transfer and delocalization of the pi systems were investigated in mono- and dinuclear Ru complexes with the zwitterionic ligand L = N,N'-diisopropyl-2-amino-5-alcoholate-1,4-benzoquinonemonoiminium.

keto-enol tautomerism was investigated for ionized pyruvic acid using the dft(b3lyp) method and the larger basis sets [6-31++g(d,p), 6-311++g(3df, 3pd) and aug-cc-pvdz]. change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred ...

This paper examines five different models of electron thermal transport in laser produced spherical implosions. These are classical, classical with a flux limit f , delocalization, beam deposition model, and Fokker-Planck solutions. In small targets, the results are strongly dependent of f for flux limit models, with small f ’s generating very steep temperature gradients. Delocalization models ...

The quark delocalization and color screening model, a quark potential model, is used for a systematic search of dibaryon candidates in the u, d and s three flavor world. Color screening which appears in unquenched lattice gauge calculations and quark delocalization (which is similar to electron delocalization in molecular physics) are both included. Flavor symmetry breaking and channel coupling...