Theoretical Research on the Mechanism of the Dimerization Reactions of Alkyl Ketene

Table 1

The main geometric parameters for transition states (TS1 and TS2) and products (P1 and P2) of dimerization reaction of alkyl ketene (bond length: nm; bond angle: deg.).

Reaction	Bond length
(1)	C2–O3	C2–C6	C5–O3	C5–C6
TS1	0.1278	0.1593	0.2347	0.1447
P1	0.1431	0.1522	0.1414	0.1535
(2)	C2–O3	C2–O4	C5–O3	C5–O4
TS2	0.1303	0.1530	0.1949	0.1296
P2	0.1419	0.1419	0.1419	0.1419
Reaction	Bond angle
(1)	∠C1C2O3	∠C6C2O3	∠C2O3C5	∠C2O3C5C6
TS1	132.29	109.65	74.27	12.30
P1	125.28	93.02	90.80	0.65
(2)	∠C1C2O3	∠O4C2O3	∠C2O3C5	∠C2O3C5O4
TS2	143.57	95.69	81.14	−17.30
P2	133.02	92.45	87.55	0.05