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Ali Ebrahimi, Najmeh Mostafavi and Pouya Karimi Presentation of a new index for estimation of aromaticity in halo- and cyanobenzenes: The role of potential energy in aromaticity International Journal of Quantum Chemistry 114

Article first published online: 26 AUG 2013 | DOI: 10.1002/qua.24534

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Molecular geometries, energies, and other properties are connected to the degree of aromaticity and can be used as aromaticity identifiers. This work presents a new index for estimating aromaticity in halo- and cyanobenzenes using average values of Hamiltonian kinetic energy and potential energy, calculated at the bond critical points by the atoms in molecules method. This computation is faster than many other known indices and can be used for other substituted benzenes.

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