Table 11.

Calculated NBOs of ellagic acid at expected adsorption sites.

Type*	Occupancy	Energy	NBO	s % (atom 1)	p % (atom 1)	s % (atom 1)	p % (atom 2)
LP(2)O27	1.82835	−0.25629	p1.00	0.11	99.62	–	–
LP(2)O28	1.82835	−0.25629	p1.00	0.11	99.62	–	–
BD(2)C7-C8	1.63250	−0.27030	0.6930 p + 0.7209 p	0.00	99.98	0.00	99.98
BD(2)C4-C5	1.63251	−0.27030	0.6930 p + 0.7209 p	0.00	99.98	0.00	99.98
BD(2)C10-C12	1.69627	−0.28469	0.7068 p + 0.7074 p	0.00	99.95	0.00	99.96
BD(2)C1-C6	1.69628	−0.28470	0.7074 p + 0.7068 p	0.00	99.96	0.00	99.95
BD(2)C13-C14	1.63195	−0.28731	0.6970 p + 0.7170 p	0.00	99.95	0.00	99.96
BD(2)C2-C3	1.63196	−0.28732	0.6970 p + 0.7170 p	0.00	99.95	0.00	99.96
LP(2)O23	1.84729	−0.32988	p1.00	0.00	99.87	–	−
LP(2)O19	1.84729	−0.32988	p1.00	0.00	99.87	−	−
LP(2)O26	1.75054	−0.33587	p1.00	0.00	99.88	−	−
LP(2)O25	1.75054	−0.33587	p1.00	0.00	99.88	−	−
LP(2)O21	1.88602	−0.33587	p1.00	0.00	99.90	−	−
LP(2)O17	1.88602	−0.33587	p1.00	0.00	99.90	−	−
BD(2)C9-O27	1.98285	−0.38115	0.5620 p + 0.8271 p	0.00	99.82	0.00	99.66
BD(2)C15-O28	1.98285	−0.38115	0.5620 p + 0.8271 p	0.00	99.82	0.00	99.66

*LP(1): refers to first lone pair, LP(2): second lone pair, etc. BD(1): bonding orbital of a single bond, BD(2): for double bond.