Quantum-chemical approach to serine formation in the interstellar medium: A possible reaction pathway

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Volume 563 (March 2014)

A&A, 563 (2014) A55

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Table 2

Geometrical parameter: Bond angles of reactants, intermediate products, transition states, and final products in the steps 1 to 5 for serine formation using B3LYP/6-311G+(2df, 2p).

		H1C2C3^a	C2C3O4^a	O4C3O5^a	C3O5H6^a	C2C3O5^a	C3C2N7^a	C2N7H9^a	C3C2C10^a	C2C10H12^a	C10O13H14^b	C2C10O13^a

Step 1	R	99.038	144.623
	P1	137.472	170.837

Step 2	R	137.472	170.837	82.762	118.199	105.578
	P2	112.506	101.148	124.036	110.317	134.283
	TS	115.411	108.157	124.819	111.813	126.119
	P3	112.534	104.845	126.786	108.582	128.008

Step 3	R	112.534	104.845	126.786	108.582	128.008	102.316	148.864
	P4	116.321	123.985	121.530	105.971	114.469	125.300	120.432
	TS	114.447	122.365	122.547	106.324	115.088	122.887	111.960
	P5	118.731	125.773	121.650	106.253	112.578	122.445	119.260

Step 4	R	118.731	125.773	121.650	106.253	112.578	122.445	119.260	105.893	106.757
	P6	103.102	123.062	123.099	106.689	113.829	112.380	112.250	107.624	118.959
	TS	103.348	124.186	122.807	107.216	112.978	113.869	112.412	107.398	118.720
	P7	103.760	124.126	122.833	107.055	113.033	117.092	111.001	108.006	118.722

Step 5	R	103.760	124.126	122.833	107.055	113.033	117.092	111.001	108.006	118.722	180.000	105.422
	P8	108.206	124.427	123.069	107.571	112.504	113.419	109.988	109.375	108.715	109.758	114.200
	TS	107.623	125.714	122.735	107.858	111.544	113.556	110.370	110.120	108.491	110.642	115.414
	P9	107.052	125.834	122.193	107.683	111.957	112.673	111.584	110.731	109.427	107.523	112.818

Notes.

^(a)

Bond angle in deg refers to all steps in Fig. 1 for the numbering of atoms.

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