. Author manuscript; available in PMC: 2022 Jan 28.

Published in final edited form as: J Mater Chem A Mater. 2020 Dec 28;9(4):2161–2174. doi: 10.1039/d0ta11254b

Table 2.

Natural charges obtained from NBO analysis and oxidation states determined with LOBA for Pd in various cationic exchange complexes at isolated Al and proximate Al pairs (NNN and NNNN) in the 6-ring in CHA.

	isolated	NNN Al pair	NNNN Al pair
	Pd natural charge (NBO)	Pd natural charge (NBO)	Pd natural charge (NBO)	Pd oxidation state (LOBA)^a
Pd²⁺ Z⁻ Z⁻	n/a	1.13251	1.10955	+2
Pd⁺ Z⁻ H⁺Z⁻	0.82720	0.82084	0.81724	+1
Pd⁰ H⁺Z⁻ H⁺Z⁻	0.18343	0.17001	0.16788	0
PdOH⁺ Z⁻	1.15024	1.12887	1.10567	+2
(PdOH)₂²⁺ Z⁻ Z⁻	n/a	1.03444, 1.04167	1.04556, 1.04547	+2, +2
Pd⁺ Z⁻ Pd⁺Z⁻	n/a	0.77625, 0.84798	0.86166, 0.80567	+1, +1
[Pd-O-Pd]²⁺ Z⁻ Z⁻	n/a	1.05567, 1.09424	1.03178	+2, +2

This oxidation state is attained for each of the applicable environments for which NBO charges are shown.