Orbital characteristics, lowest

Depending on the used medium, the side products (detonation carbon) produced in detonation synthesis contain 20-70 wt% diamond. The remainder is a mixture of various structural forms of ip -carbon, the state of hybridized electronic orbitals characteristic of graphite. The yield of the diamond phase is the highest with carbon dioxide in the solid state, and the lowest, when it is in gaseous form. The medium most frequently used in industrial synthesis is water. 

The type of conjugation is also reflected in the frontier orbital profile, the charge distribution, and the permanent dipole moments. The results of semiempirical calculations on l-methylpyridinium-3-olate (16), Malloapeltine (17), Trigollenine (18), and Homarine (19) are presented in Scheme 7. Characteristically for the class of conjugated mesomeric betaines, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are distributed over the entire molecule as examplifled for l-methylpyridinium-3-olate. It was shown that 90% of the... 

Each reaction species must have molecular orbitals available and with the correct symmetry to allow bonding. These will be called frontier orbitals composed of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). In addition to their involvement in bonding between species, these orbitals are of considerable interest in that they are largely responsible for many of the chemical and spectroscopic characteristics of molecules and species and are thus important in analytical procedures and spectroscopic methods of analysis [5-7],... 

In addition to the above prescriptions, many other quantities such as solution phase ionization potentials (IPs) [15], nuclear magnetic resonance (NMR) chemical shifts and IR absorption frequencies [16-18], charge decompositions [19], lowest unoccupied molecular orbital (LUMO) energies [20-23], IPs [24], redox potentials [25], high-performance liquid chromatography (HPLC) [26], solid-state syntheses [27], Ke values [28], isoelectrophilic windows [29], and the harmonic oscillator models of the aromaticity (HOMA) index [30], have been proposed in the literature to understand the electrophilic and nucleophilic characteristics of chemical systems. 

Quantum theory assigns the electrons surrounding the nucleus to orbitals, which should not be confused with the orbits of the solar system. Each orbital has a characteristic energy and a three-dimensional shape. An atom in the lowest energy configuration is said to be in its ground state. For this... 

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