. Author manuscript; available in PMC: 2018 Aug 3.

Published in final edited form as: J Am Chem Soc. 2018 Feb 12;140(7):2595–2601. doi: 10.1021/jacs.7b11982

Table 1. Relative Energies for Cross-Shaped Anions with [HPO₃]^2– Unit Occupying Capped and Uncapped Ends of the Building Blocks^a.

polyanions [HPO3]2–	location	ΔE	building block {XYW15}	ΔE
P4Te4	uncapped	0.0	{PTeW15}	0.0
P4Te4′	capped	24.7	{PTeW15}′	8.1
P4Se4	uncapped	0.0	{PSeW15}	0.0
P4Se4′	capped	6.2	{PSeW15}′	2.7
P4As4	uncapped	0.0	{PAsW15}	0.0
P4As4′	capped	42.6	{PAsW15}′	7.4

Energies are in kcal·mol^–1; [HPO₃]^2– unit occupies alternatively uncapped and capped positions in cross-shaped anions represented in Figure 1.

Table 1. Relative Energies for Cross-Shaped Anions with [HPO3]2– Unit Occupying Capped and Uncapped Ends of the Building Blocksa.