The presence of a delocalized π-bond is often considered an essential criterion for
achieving planar hypercoordination. Herein, we show that σ-delocalization could be …

Planar hexacoordination (ph) is only rarely reported in the literature. So far, only a few
neutral and cationic molecules possessing phE (E= C, Si, B, Al, Ga) in the most stable …

The recent report of planar tetracoordinate hydrogen (ptH) in In4H+ is very intriguing in
planar hypercoordinate chemistry. Our high-level CCSD (T) calculations revealed that the …

We report the first planar hexacoordinate gallium (phGa) center in the global minimum of the
GaBe6Au6+ cluster which has a star-like D6h geometry with 1A1g electronic state …

A systematic exploration of the potential energy surface reveals two global minima with three
planar tetra coordinate carbons (ptCs) and two global minima with three quasi-ptCs for …

Recently, we reported a series of global minima whose structures consist of carbon rings
decorated with heavier group 14 elements. Interestingly, these structures feature planar …

Novel flat crown ether molecules have been characterized in silico using density functional
theory. Monomer units of Si 2 C 3 with a planar tetracoordinate carbon (ptC) atom have been …

After exploring the potential energy surfaces of MmCE2p (E= S− Te, M= Li− Cs, m= 2, 3 and
p= m‐2) and MnCE3q (E= S− Te, M= Li− Cs, n= 1, 2, q= n‐2) combinations, we introduce 38 …

Dissociation pathways of the global minimum geometry of Si 2 C 5 H 2 with a planar
tetracoordinate carbon (ptC) atom, 2, 7-disilatricyclo [4.1. 0.0 1, 3] hept-2, 4, 6-trien-2, 7-diyl …

Inspired by the double-aromatic (σ and π) C6H3+, C6I62+, and C6 (SePh) 62+ ring-shaped
compounds, herein we theoretically study their borazine derivative analogues. The systems …