Spin-orbit Coupling ab initio Investigation on the Photolysis Mechnism of CH2BrI†

doi:10.7503/cjcu20150491

Abstract

Abstract:

Based on the latest experimental results in solvents, the state-of-the-art quantum chemical calculation, i.e. the multi-state second order multiconfigurational perturbation theory in consideration of the spin-orbit coupling interaction through complete active space state interaction(MS-CASPT2/CASSI-SO) was used for investigating the spin-orbital-coupled states potential energy curves(PECs) of bromoiodomethane(CH₂BrI) at 266 nm in solvents(acetonitrile, 2-butanol and cyclohexane). The calculated PECs leading to the products I(²P_3/2) and I^*(²P_1/2) are consistent with the experimental observations. The mechanisms of the photoisomerization in solvents were studied in order to understand the effects of solvent polarity on the recombination products(CH₂Br—I and CH₂I—Br). The current calculation assigned the latest experimental observation, and once again evidenced the necessity of involving the spin-orbit coupling effect for heavy atoms like Br and I.

Key words: Bromoiodomethane, Photolysis, Solvent effect, CASPT2, Spin-orbit coupling, ab initio

CLC Number:

O641

TrendMD:

SONG Yanli, LIU Yajun. Spin-orbit Coupling ab initio Investigation on the Photolysis Mechnism of CH₂BrI^†[J]. Chem. J. Chinese Universities, 2015, 36(11): 2163.

Figures/Tables 8

References 42

[1]	Carpenter L. J., Wevill D. J., Palmer C. J., Michels J., Mar. Chem., 2007, 103(3/4), 227—236
[2]	Class T. H., Ballschmiter K., J. Atmos. Chem., 1988, 6(1/2), 35—46
[3]	Blomstro D., Herbig K., Simmons H. E., J. Org. Chem., 1965, 30(4), 959—964
[4]	Pienta N. J., Kropp P. J., J. Am. Chem. Soc., 1978, 100(2), 655—656
[5]	Kropp P. J., Pienta N. J., Sawyer J. A., Polniaszek R. P., Tetrahedron, 1981, 37(19), 3229—3236
[6]	Kropp P. J., Acc. Chem. Res., 1984, 17(4), 131—137
[7]	Phillips D. L., Fang W. H., Zheng X. M., J. Am. Chem. Soc., 2001, 123(18), 4197—4203
[8]	Liu Y. J., Xiao H. Y., Sun M. T., Fang W. H., J. Comput. Chem., 2008, 29(15), 2513—2519
[9]	Fang W. H., J. Am. Chem. Soc., 1999, 121(36), 8376—8384
[10]	He H. Y., Fang W. H., J. Am. Chem. Soc., 2003, 125(51), 16139—16147
[11]	Butler L. J., Hintsa E. J., Shane S. F., Lee Y. T., J. Chem. Phys., 1987, 86(4), 2051—2074
[12]	Butler L. J., Hintsa E. J., Lee Y. T., J. Chem. Phys., 1986, 84(7), 4104—4106
[13]	Lee S. J., Bersohn R., J. Phys. Chem., 1982, 86(5), 728—730
[14]	Liu Y. J., Ajitha D., Krogh J. W., Tarnovsky A. N., Lindh R., Chemphyschem, 2006, 7(4), 955—963
[15]	Tarnovsky A. N., Wall M., Gustafsson M., Lascoux N., Sundstrom V., Akesson E., J. Phys. Chem. A, 2002, 106(25), 5999—6005
[16]	Zheng X. M., Phillips D. L., J. Chem. Phys., 2000, 113(8), 3194—3203
[17]	Kwok W. M., Ma C. S., Phillips D., Parker A. W., Towrie M., Matousek P., Phillips D. L., Chem. Phys. Lett., 2001, 341(3/4), 292—298
[18]	Anderson C. P., Spears K. G., Wilson K. R., Sension R. J., J. Chem. Phys., 2013, 139(19), 194307
[19]	Podsiadlo M., Katrusiak A., Crystengcomm, 2008, 10(10), 1436—1442
[20]	Tang K. C., Peng J., Spears K. G., Sension R. J., J. Chem. Phys., 2010, 132(14), 141102
[21]	Andersson K., Malmqvist P. Å., Roos B. O., J. Chem. Phys., 1992, 96(2), 1218—1226
[22]	Andersson K., Theor. Chim. Acta, 1995, 91(1/2), 31—46
[23]	Malmqvist P. Å., Roos B. O., Chem. Phys. Lett., 1989, 155(2), 189—194
[24]	Roos B.O., Andersson K., Fülscher M. P., Malmqvist P. Å., Serrano Andrés L., Pierloot K., Merchán M., Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, John Wiley & Sons, New York, 1996, 219—331
[25]	Finley J., Malmqvist P. Å., Roos B. O., Serrano-Andrés L., Chem. Phys. Lett., 1998, 288(2—4), 299—306
[26]	Malmqvist P. Å., Roos B. O., Schimmelpfennig B., Chem. Phys. Lett., 2002, 357(3/4), 230—240
[27]	Roos B. O., Malmqvist P. Å., Phys. Chem. Chem. Phys., 2004, 6(11), 2919—2927
[28]	Marian C. M., Wahlgren U., Chem. Phys. Lett., 1996, 251(5/6), 357—364
[29]	Ghigo G., Roos B. O., Malmqvist P. Å., Chem. Phys. Lett., 2004, 396(1—3), 142—149
[30]	Barone V., Cossi M., J. Phys. Chem. A, 1998, 102(11), 1995—2001
[31]	Tarnovsky A. N., Pascher I., Pascher T., J. Phys. Chem. A, 2007, 111(46), 11814—11817
[32]	Man S. Q., Kwok W. M., Phillips D. L., Johnson A. E., J. Chem. Phys., 1996, 105(14), 5842—5857
[33]	Widmark P. O., Persson B. J., Roos B. O., Theor. Chim. Acta, 1991, 79(6), 419—432
[34]	Widmark P. O., Malmqvist P. A., Roos B. O., Theor. Chim. Acta, 1990, 77(5), 291—306
[35]	Roos B. O., Lindh R., Malmqvist P. Å., Veryazov V., Widmark P. O., J. Phys. Chem. A, 2004, 108(15), 2851—2858
[36]	Karlstrom G., Lindh R., Malmqvist P. Å., Roos B. O., Ryde U., Veryazov V., Widmark P. O., Cossi M., Schimmelpfennig B., Neogrady P., Seijo L., Comput. Mater. Sci., 2003, 28(2), 222—239
[37]	Veryazov V., Widmark P. O., Serrano-Andrés L., Lindh R., Roos B. O., Int. J. Quantum Chem., 2004, 100(4), 626—635
[38]	Fang W. H., Acc. Chem. Res., 2008, 41(3), 452—457
[39]	Fang W. H., J. Am. Chem. Soc., 1998, 120(30), 7568—7576
[40]	El-Sabban M. Z., J. Chem. Phys., 1966, 44(5), 1770—1779
[41]	Liu Y. J., De Vico L., Lindh R., Fang W. H., Chemphyschem, 2007, 8(6), 890—898
[42]	Donovan R.J.,J. Photochem., 1972, 75—78

Solvent	CH₂BrI
Solvent	d(C—I)/nm	d(C—Br)/nm	d(C—H)/nm	∠H—C—H/(°)	∠I—C—Br/(°)	∠I—C—Br—H/(°)
Gas phase^[14]	0.2130	0.1935	0.1091	112.3	113.2	119.3
Acetonitrile	0.2130	0.1936	0.1094	112.6	112.8	119.0
2-Butanol	0.2130	0.1937	0.1094	112.6	112.6	119.0
Cyclohexane	0.2129	0.1935	0.1092	112.2	113.0	119.2
Solvent	CH₂Br—I
Solvent	d(C—Br)/nm	d(Br—I)/nm	d(C—H)/nm	∠H—C—H/(°)	∠Br—C—H/(°)	∠C—Br—I/(°)	∠I—Br—C—H/(°)
Gas phase^[14]	0.1822	0.2924	0.1101	121.1	116.7	121.1	77.1
Acetonitrile	0.1803	0.2895	0.1090	122.5	117.0	121.8	79.6
2-Butanol	0.1800	0.2898	0.1090	122.2	117.1	121.7	79.6
Cyclohexane	0.1807	0.2888	0.1090	121.4	117.0	122.0	78.1
Solvent	CH₂I—Br
Solvent	d(C—I)/nm	d(Br—I)/nm	d(C—H)/nm	∠H—C—H/(°)	∠I—C—H/(°)	∠C—I—Br/(°)	∠Br—I—C—H/(°)
Gas phase^[14]	0.2009	0.2753	0.1101	119.7	117.0	121.9	76.1
Acetonitrile	0.1972	0.2831	0.1092	120.9	118.2	119.6	80.9
2-Butanol	0.1967	0.2793	0.1091	121.7	117.7	117.5	80.7
Cyclohexane	0.1972	0.2753	0.1091	120.0	117.5	119.6	77.5

Solvent	CH₂BrI
Solvent	d(C—I)/nm	d(C—Br)/nm	d(C—H)/nm	∠H—C—H/(°)	∠I—C—Br/(°)	∠I—C—Br—H/(°)
Gas phase^[14]	0.2130	0.1935	0.1091	112.3	113.2	119.3
Acetonitrile	0.2130	0.1936	0.1094	112.6	112.8	119.0
2-Butanol	0.2130	0.1937	0.1094	112.6	112.6	119.0
Cyclohexane	0.2129	0.1935	0.1092	112.2	113.0	119.2
Solvent	CH₂Br—I
Solvent	d(C—Br)/nm	d(Br—I)/nm	d(C—H)/nm	∠H—C—H/(°)	∠Br—C—H/(°)	∠C—Br—I/(°)	∠I—Br—C—H/(°)
Gas phase^[14]	0.1822	0.2924	0.1101	121.1	116.7	121.1	77.1
Acetonitrile	0.1803	0.2895	0.1090	122.5	117.0	121.8	79.6
2-Butanol	0.1800	0.2898	0.1090	122.2	117.1	121.7	79.6
Cyclohexane	0.1807	0.2888	0.1090	121.4	117.0	122.0	78.1
Solvent	CH₂I—Br
Solvent	d(C—I)/nm	d(Br—I)/nm	d(C—H)/nm	∠H—C—H/(°)	∠I—C—H/(°)	∠C—I—Br/(°)	∠Br—I—C—H/(°)
Gas phase^[14]	0.2009	0.2753	0.1101	119.7	117.0	121.9	76.1
Acetonitrile	0.1972	0.2831	0.1092	120.9	118.2	119.6	80.9
2-Butanol	0.1967	0.2793	0.1091	121.7	117.7	117.5	80.7
Cyclohexane	0.1972	0.2753	0.1091	120.0	117.5	119.6	77.5

Isomer	Symmetry	Description	Gas phase^[14]	Acetonitrile	2-Butanol	Cyclohexane	Experiment
CH₂BrI	A'	CH₂ sym.str.	3122	3040	3055	3076	2978^[32,40]
		CH₂ def.	1424	1439	1412	1421	1374^[32,40]
		CH₂ wag	1221	1187	1192	1196	1150^[32,40]
		C—Br str.	647	577	644	652	616^[32,40]
		C—I str.	550	418	537	538	517^[32,40]
		C—I—Br bend	143	133	144	145	144^[32,40]
	A″	CH₂ asym.str.	3182	3077	3076	3102	3053^[32,40]
		CH₂ twist	1075	1005	1076	1085	1065^[32,40]
		CH₂ rock	787	750	782	789	754^[32,40]
CH₂Br—I	A'	CH₂ sym.str.	3118	3107	3107	3115
		CH₂ def.	1399	1384	1385	1397
		CH₂ wag	785	795	793	787	839^[17]
		C—Br str.	661	660	666	661	628^[17]
		C—I str.	144	152	150	146	159^[17]
		C—I—Br bend	116	116	97	113	111^[17]
	A″	CH₂ asym.str.	3230	3200	3196	3181
		CH₂ twist	949	946	947	945
		CH₂ rock	380	422	409	417
CH₂I—Br	A'	CH₂ sym.str.	3115	3092	3112	3106
		CH₂ def.	1387	1369	1388	1367
		CH₂ wag	741	769	756	755	730^[16]
		C—Br str.	641	666	656	668
		C—I str.	174	158	177	167	173^[16]
		C—I—Br bend	109	94	107	100	118^[16]
	A″	CH₂ asym.str.	3224	3190	3194	3214
		CH₂ twist	886	866	877	873
		CH₂ rock	432	439	451	447

Isomer	Symmetry	Description	Gas phase^[14]	Acetonitrile	2-Butanol	Cyclohexane	Experiment
CH₂BrI	A'	CH₂ sym.str.	3122	3040	3055	3076	2978^[32,40]
		CH₂ def.	1424	1439	1412	1421	1374^[32,40]
		CH₂ wag	1221	1187	1192	1196	1150^[32,40]
		C—Br str.	647	577	644	652	616^[32,40]
		C—I str.	550	418	537	538	517^[32,40]
		C—I—Br bend	143	133	144	145	144^[32,40]
	A″	CH₂ asym.str.	3182	3077	3076	3102	3053^[32,40]
		CH₂ twist	1075	1005	1076	1085	1065^[32,40]
		CH₂ rock	787	750	782	789	754^[32,40]
CH₂Br—I	A'	CH₂ sym.str.	3118	3107	3107	3115
		CH₂ def.	1399	1384	1385	1397
		CH₂ wag	785	795	793	787	839^[17]
		C—Br str.	661	660	666	661	628^[17]
		C—I str.	144	152	150	146	159^[17]
		C—I—Br bend	116	116	97	113	111^[17]
	A″	CH₂ asym.str.	3230	3200	3196	3181
		CH₂ twist	949	946	947	945
		CH₂ rock	380	422	409	417
CH₂I—Br	A'	CH₂ sym.str.	3115	3092	3112	3106
		CH₂ def.	1387	1369	1388	1367
		CH₂ wag	741	769	756	755	730^[16]
		C—Br str.	641	666	656	668
		C—I str.	174	158	177	167	173^[16]
		C—I—Br bend	109	94	107	100	118^[16]
	A″	CH₂ asym.str.	3224	3190	3194	3214
		CH₂ twist	886	866	877	873
		CH₂ rock	432	439	451	447

Solvent	CH₂BrI
Solvent	d(C—I)/nm	d(C—Br)/nm	d(C—H)/nm	∠H—C—H/(°)	∠I—C—Br/(°)	∠I—C—Br—H/(°)
Gas phase^[14]	0.4074	0.1865	0.1085	122.9	89.3	79.1
Acetonitrile	0.4051	0.1872	0.1088	123.7	92.5	79.2
2-Butanol	0.4041	0.1872	0.1088	123.7	95.5	79.2
Cyclohexane	0.4104	0.1867	0.1086	123.3	88.4	79.6
Solvent	CH₂Br—I
Solvent	d(C—Br)/nm	d(Br—I)/nm	d(C—H)/nm	∠H—C—H/(°)	∠Br—C—H/(°)	∠C—Br—I/(°)	∠I—Br—C—H/(°)
Gas phase^[14]	0.1864	0.3929	0.1085	123.5	117.0	179.2	98.5
Acetonitrile	0.1868	0.3949	0.1087	125.4	117.3	180.0	90.6
2-Butanol	0.1869	0.3941	0.1087	125.4	117.3	180.0	90.7
Cyclohexane	0.1864	0.3928	0.1085	124.8	117.5	179.6	92.7
Solvent	CH₂I—Br
Solvent	d(C—I)/nm	d(Br—I)/nm	d(C—H)/nm	∠H—C—H/(°)	∠I—C—H/(°)	∠C—I—Br/(°)	∠Br—I—C—H/(°)
Gas phase^[14]	0.2044	0.3899	0.1086	123.1	118.4	179.2	90.0
Acetonitrile	0.2051	0.3937	0.1088	124.1	117.9	180.0	90.6
2-Butanol	0.2051	0.3926	0.1088	124.0	118.0	179.7	89.2
Cyclohexane	0.2048	0.3920	0.1087	123.6	118.2	180.0	89.7

Spin-orbit Coupling ab initio Investigation on the Photolysis Mechnism of CH₂BrI^†

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Figures/Tables 8

References 42

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Isoner	State	Acetonitrile		2-Butanol
Isoner	State	E_v/cm^-1(eV)	f	E_v/cm^-1(eV)	f
CH₂BrI	X1¹A'	0(0)		0(0)
	1¹A″	38213(4.74)	6.78×10^-3	38236(4.74)	6.77×10^-3
	2¹A'	38615(4.79)	1.24×10^-2	38582(4.78)	1.26×10^-2
	3¹A'	48043(5.96)	2.22×10^-2	47974(5.95)	2.13×10^-2
	2¹A″	48229(5.98)	1.48×10^-3	48179(5.97)	1.79×10^-3
CH₂Br—I	X1¹A'	0(0)		0(0)
	1¹A″	15591(1.93)	4.04×10^-5	15412(1.91)	3.94×10^-5
	2¹A'	16956(2.10)	4.21×10^-4	16753(2.08)	4.02×10^-4
	3¹A'	26368(3.27)	6.50×10^-1	26427(3.28)	6.50×10^-1
	2¹A″	36305(4.50)	3.59×10^-7	36416(4.52)	2.84×10^-7
CH₂I—Br	X1¹A'	0(0)		0(0)
	1¹A″	20205(2.51)	1.75×10^-6	21188(2.63)	1.93×10^-6
	2¹A'	22896(2.84)	7.50×10^-4	24144(2.99)	9.38×10^-4
	3¹A'	29302(3.63)	5.80×10^-1	30567(3.79)	6.00×10^-1
	2¹A″	32852(4.07)	5.55×10^-4	34168(4.24)	5.69×10^-4

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Isoner	State	Cyclohexane		Gas phase^[14]
Isoner	State	E_v/cm^-1(eV)	f	E_v/cm^-1(eV)	f
CH₂BrI	X1¹A'	0(0)		0(0)
	1¹A″	37879(4.70)	6.81×10^-3	38283(4.75)	8.10×10^-3
	2¹A'	38163(4.73)	1.23×10^-2	38570(4.78)	6.00×10^-3
	3¹A'	47584(5.90)	2.14×10^-2	46622(5.78)	1.40×10^-3
	2¹A″	47873(5.94)	1.60×10^-3	47184(5.85)	1.80×10^-2
CH₂Br—I	X1¹A'	0(0)		0(0)
	1¹A″	13031(1.62)	3.26×10^-5	13229(1.64)	3.70×10^-5
	2¹A'	14265(1.77)	1.54×10^-4	14363(1.78)	1.70×10^-4
	3¹A'	28438(3.53)	5.70×10^-1	28771(3.57)	5.60×10^-1
	2¹A″	38295(4.75)	2.96×10^-6	38146(4.73)	1.10×10^-6
CH₂I—Br	X1¹A'	0(0)		0(0)
	1¹A″	20249(2.51)	3.85×10^-6	19619(2.43)	4.20×10^-7
	2¹A'	22757(2.82)	6.92×10^-4	22269(2.76)	6.20×10^-4
	3¹A'	31533(3.91)	5.50×10^-1	31630(3.92)	4.80×10^-1
	2¹A″	35127(4.36)	8.56×10^-4	35054(4.35)	9.30×10^-4

Isoner	State	Cyclohexane		Gas phase^[14]
Isoner	State	E_v/cm^-1(eV)	f	E_v/cm^-1(eV)	f
CH₂BrI	X1¹A'	0(0)		0(0)
	1¹A″	37879(4.70)	6.81×10^-3	38283(4.75)	8.10×10^-3
	2¹A'	38163(4.73)	1.23×10^-2	38570(4.78)	6.00×10^-3
	3¹A'	47584(5.90)	2.14×10^-2	46622(5.78)	1.40×10^-3
	2¹A″	47873(5.94)	1.60×10^-3	47184(5.85)	1.80×10^-2
CH₂Br—I	X1¹A'	0(0)		0(0)
	1¹A″	13031(1.62)	3.26×10^-5	13229(1.64)	3.70×10^-5
	2¹A'	14265(1.77)	1.54×10^-4	14363(1.78)	1.70×10^-4
	3¹A'	28438(3.53)	5.70×10^-1	28771(3.57)	5.60×10^-1
	2¹A″	38295(4.75)	2.96×10^-6	38146(4.73)	1.10×10^-6
CH₂I—Br	X1¹A'	0(0)		0(0)
	1¹A″	20249(2.51)	3.85×10^-6	19619(2.43)	4.20×10^-7
	2¹A'	22757(2.82)	6.92×10^-4	22269(2.76)	6.20×10^-4
	3¹A'	31533(3.91)	5.50×10^-1	31630(3.92)	4.80×10^-1
	2¹A″	35127(4.36)	8.56×10^-4	35054(4.35)	9.30×10^-4