. 2021 Sep 21;6(39):25772–25781. doi: 10.1021/acsomega.1c03866

Table 3. Contribution of the Orbital to the C–O Bond^a.

bond	atom no.	MBO	orbital no.	orbital type	contribution
Ph(C=O)OCH₃	36–37	1.952	77	σ	1.004
Ph(C=O)OCH₃	36–37	1.952	91	π	0.668
Ph(CO)–OCH₃	36–38	1.116	63	σ	0.863
Ph(CO)–OCH₃	36–38	1.116	109	π	0.256
Ph(CO)O–CH₃	38–39	0.904	99	σ	0.906

Ph represents phenyl.

Table 3. Contribution of the Orbital to the C–O Bonda.