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Ab initio studies on the aromaticity of mixed tetramer neutral clusters

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Ab initio calculations were performed to asses the aromatic behavior of mixed tetramer neutral cluster (Be2N2, Be2P2, Mg2N2, Mg2P2). Harmonic vibrational analysis has been performed to ensure the stability of the optimized geometries. The analysis of structure, vibrational frequencies, and molecular orbitals indicates that all these tetramer favor planar atomic configuration as the lowest energy structure and exhibit the characteristics of aromaticity (planarity and two π- electrons in the delocalized molecular orbital). Other than this, the aromatic character of these clusters has been verified based on established criteria of aromaticity such as chemical (extra stability), and magnetic criteria i.e. by calculating Nuclear Independent Chemical Shift (NICS) at the ring centers. The extra electronic stability of these clusters towards donating or accepting of electrons is also reflected in the calculated large ionization potential and low electron affinity

10.1163/157404005776611330
/content/journals/10.1163/157404005776611330
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/content/journals/10.1163/157404005776611330
2005-12-01
2016-12-08

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