compactness aromaticity of atoms in molecules密实度芳香性的原子分子.pdf

Int. J. Mol. Sci. 2010, 11, 1269-1310; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Compactness Aromaticity of Atoms in Molecules Mihai V. Putz 1,2 1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania; E-Mail: mvputz@cbg.uvt.ro or mv_putz@; Tel.: +40-0256-592-633; Fax: +40-0256-592-620 2 “Nicolas Georgescu-Roegen” Forming and Researching Center of West University of Timişoara, 4th, Oituz Street, Timişoara, RO-300086, Romania Received: 26 January 2010; in revised form: 8 March 2010 / Accepted: 8 March 2010 / Published: 26 March 2010 Abstract: 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; with this occasion new Hydrogenic polarizability quantum formula that recovers the exact value of 4.5 a03 for Hydrogen is provided, where a0 is the Bohr radius; a polarizability based–aromaticity scale enables the introduction