Abstract
Geometry of pentafulvene’s complexes with the atoms of the first group of Periodic Table (Li, Na, K, Rb, and Cs) are optimized at the B3LYP/6-311 ++G(d, p) level of theory. Two kinds of complexes are considered: (1) those which are in equilibrium geometry, and (2) complexes which are formed by gradual change in the distance between the metal atom and penta-fulvene ring. Aromaticities of the considered complexes in their equilibrium geometries are investigated using different indices included geometry-based (HOMA), magnetism-based (NICS, NICS(1), and NICS(1)zz), π-electron count-based (pEDA), and electronic-based (Shannon Aromaticity; (SA)) indices. All indices are well correlated to each other and to some local (atomic charges) and global (binding-energy) properties, with one exception—HOMA. The same regularity is observed for non-equilibrium complexes.
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