Compactness Aromaticity of Atoms in Molecules
نویسندگان
چکیده
منابع مشابه
Compactness Aromaticity of Atoms in Molecules
A new aromaticity definition is advanced as the compactness formulation through the ratio between atoms-in-molecule and orbital molecular facets of the same chemical reactivity property around the pre- and post-bonding stabilization limit, respectively. Geometrical reactivity index of polarizability was assumed as providing the benchmark aromaticity scale, since due to its observable character;...
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Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, I(ring) and multicenter indices (MCI), for a wide set of cyclic planar aromatic and nonaromatic molecules of different ring size. The results obtained using the rec...
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Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI ...
متن کاملAtoms and Molecules
An atom is a system formed by a pack of electrically charged particles Q called nucleus and N identical particles of charge q − . Molecules are systems with several nuclei which may not necessarily be identical . In almost all matter, the nuclei are conglomerates of neutrons and protons and the N remaining particles are electrons. Other atomic systems will be described in the exotic atoms section.
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2010
ISSN: 1422-0067
DOI: 10.3390/ijms11041269