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Journal of Chemical Physics

Volumn 132, Issue 3, 2010, Pages

Insights into the mechanistic photodissociation of methyl formate

(3) Cui, Ganglong a Zhang, Feng a Fang, Weihai a

a BEIJING NORMAL UNIVERSITY (China)

Author keywords

[No Author keywords available]

Indexed keywords

BOND FISSIONS; C-O BOND CLEAVAGE; CARBONYL COMPOUNDS; CLEAVAGE MECHANISM; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; DISSOCIATION CHANNELS; DOUBLE EXCITATIONS; EXCITED SINGLET STATE; INTERSYSTEM CROSSING; METHYL FORMATE; MULTI REFERENCE CONFIGURATION INTERACTIONS; PHOTODISSOCIATION DYNAMICS; PHOTOLYTIC REACTIONS; TRIPLET STATE;

CARBONYLATION; PHOTODISSOCIATION;

EXCITED STATES;

EID: 78651443602 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3297892 Document Type: Article

Times cited : (29)

References (30)

1
- 2742560987
- 0022-3654,. 10.1021/jp962134y
- D. R. Yarkony, J. Phys. Chem. 0022-3654 100, 18612 (1996). 10.1021/jp962134y
- (1996) J. Phys. Chem. , vol.100 , pp. 18612
- Yarkony, D.R.¹

2
- 0030495574
- 0034-6861,. 10.1103/RevModPhys.68.985
- D. R. Yarkony, Rev. Mod. Phys. 0034-6861 68, 985 (1996). 10.1103/RevModPhys.68.985
- (1996) Rev. Mod. Phys. , vol.68 , pp. 985
- Yarkony, D.R.¹

3
- 53349090425
- 1433-7851,. 10.1002/anie.200800898
- M. Olivucci and F. Santoro, Angew. Chem., Int. Ed. 1433-7851 47, 6322 (2008). 10.1002/anie.200800898
- (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 6322
- Olivucci, M.¹ Santoro, F.²

4
- 33947726704
- Photostability versus photodegradation in the excited-state intramolecular proton transfer of nitro enamines: Competing reaction paths and conical intersections
- DOI 10.1021/ja066592o
- A. Migani, M. J. Bearpark, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 129, 3703 (2007). 10.1021/ja066592o (Pubitemid 46504979)
- (2007) Journal of the American Chemical Society , vol.129 , Issue.12 , pp. 3703-3713
- Migani, A.¹ Bearpark, M.J.² Olivucci, M.³ Robb, M.A.⁴

5
- 41949115649
- 1433-7851,. 10.1002/anie.200705358
- J. S. Lim, Y. S. Lee, and S. K. Kim, Angew. Chem., Int. Ed. 1433-7851 47, 1853 (2008). 10.1002/anie.200705358
- (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 1853
- Lim, J.S.¹ Lee, Y.S.² Kim, S.K.³

6
- 41449096976
- Arginine52 controls the photoisomerization process in photoactive yellow protein
- DOI 10.1021/ja078024u
- G. Groenhof, L. V. Schafer, M. Boggio-Pasqua, H. Grubmuller, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 130, 3250 (2008). 10.1021/ja078024u (Pubitemid 351456004)
- (2008) Journal of the American Chemical Society , vol.130 , Issue.11 , pp. 3250-3251
- Groenhof, G.¹ Schafer, L.V.² Boggio-Pasqua, M.³ Grubmuller, H.⁴ Robb, M.A.⁵

7
- 1842502916
- Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein
- DOI 10.1021/ja039557f
- G. Groenhof, M. Bouxin-Cademartory, B. Hess, S. P. de Visser, H. J. C. Berendsen, M. Olivucci, A. E. Mark, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 126, 4228 (2004). 10.1021/ja039557f (Pubitemid 38453881)
- (2004) Journal of the American Chemical Society , vol.126 , Issue.13 , pp. 4228-4233
- Groenhof, G.¹ Bouxin-Cademartory, M.² Hess, B.³ De Visser, S.P.⁴ Berendsen, H.J.C.⁵ Olivucci, M.⁶ Mark, A.E.⁷ Robb, M.A.⁸

8
- 0042290834
- (World Scientific, Singapore).
- W. Domcke, D. R. Yarkony, and H. Koppel, Conical Intersections: Electronic Structure, Dynamics & Spectroscopy (World Scientific, Singapore, 2004).
- (2004) Conical Intersections: Electronic Structure, Dynamics & Spectroscopy
- Domcke, W.¹ Yarkony, D.R.² Koppel, H.³

9
- 34047222412
- Characterization of the methoxy carbonyl radical formed via photolysis of methyl chloroformate at 193.3 nm
- DOI 10.1021/jp066056i
- M. J. Bell, K. -C. Lau, M. J. Krisch, D. I. G. Bennett, L. J. Butler, and F. Weinhold, J. Phys. Chem. A 1089-5639 111, 1762 (2007). 10.1021/jp066056i (Pubitemid 46543229)
- (2007) Journal of Physical Chemistry A , vol.111 , Issue.10 , pp. 1762-1770
- Bell, M.J.¹ Lau, K.-C.² Krisch, M.J.³ Bennett, D.I.G.⁴ Butler, L.J.⁵ Weinhold, F.⁶

10
- 68849132035
- 0021-9606,. 10.1063/1.3196176
- S. L. Chen and W. H. Fang, J. Chem. Phys. 0021-9606 131, 054306 (2009). 10.1063/1.3196176
- (2009) J. Chem. Phys. , vol.131 , pp. 054306
- Chen, S.L.¹ Fang, W.H.²

11
- 42449129678
- 0001-4842,. 10.1021/ar700205f
- W. H. Fang, Acc. Chem. Res. 0001-4842 41, 452 (2008). 10.1021/ar700205f
- (2008) Acc. Chem. Res. , vol.41 , pp. 452
- Fang, W.H.¹

12
- 56849088152
- 0021-9606,. 10.1063/1.3020761
- S. H. Lee, J. Chem. Phys. 0021-9606 129, 194304 (2008). 10.1063/1.3020761
- (2008) J. Chem. Phys. , vol.129 , pp. 194304
- Lee, S.H.¹

13
- 32544438783
- 3O + CO reaction
- DOI 10.1021/jp054238r
- L. R. McCunn, K. -C. Lau, M. J. Krisch, L. J. Butler, J. -W. Tsung, and J. J. Lin, J. Phys. Chem. A 1089-5639 110, 1625 (2006). 10.1021/jp054238r (Pubitemid 43235730)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.4 , pp. 1625-1634
- McCunn, L.R.¹ Lau, K.-C.² Krisch, M.J.³ Butler, L.J.⁴ Tsung, J.-W.⁵ Lin, J.J.⁶

14
- 0002253256
- 0001-4842,. 10.1021/ar50013a004
- N. J. Turro, Acc. Chem. Res. 0001-4842 2, 25 (1969). 10.1021/ar50013a004
- (1969) Acc. Chem. Res. , vol.2 , pp. 25
- Turro, N.J.¹

15
- 0033568352
- A CASSCF study on photodissociation of acrolein in the gas phase
- DOI 10.1021/ja982334i
- W. H. Fang, J. Am. Chem. Soc. 0002-7863 121, 8376 (1999). 10.1021/ja982334i (Pubitemid 29444476)
- (1999) Journal of the American Chemical Society , vol.121 , Issue.36 , pp. 8376-8384
- Fang, W.-H.¹

16
- 84889342346
- (Wiley, New York). 10.1002/0470010428
- T. Laue and A. Plagens, Named Organic Reactions (Wiley, New York, 2005). 10.1002/0470010428
- (2005) Named Organic Reactions
- Laue, T.¹ Plagens, A.²

17
- 33751251360
- Combined CASSCF and MR-CI study on photoinduced dissociation and isomerization of acryioyl chloride
- DOI 10.1021/jp063457p
- G. L. Cui, Q. S. Li, F. Zhang, W. H. Fang, and J. G. Yu, J. Phys. Chem. A 1089-5639 110, 11839 (2006). 10.1021/jp063457p (Pubitemid 44787534)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.42 , pp. 11839-11846
- Cui, G.-L.¹ Li, Q.-S.² Zhang, F.³ Fang, W.-H.⁴ Yu, J.-G.⁵

18
- 0037113233
- Selectivity of the α and β bond fissions for bromoacetyl chloride upon n→π*excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study
- DOI 10.1063/1.1515318
- W. J. Ding, W. H. Fang, R. Z. Liu, and D. C. Fang, J. Chem. Phys. 0021-9606 117, 8745 (2002). 10.1063/1.1515318 (Pubitemid 35457581)
- (2002) Journal of Chemical Physics , vol.117 , Issue.19 , pp. 8745-8753
- Ding, W.-J.¹ Fang, W.-H.² Liu, R.-Z.³ Fang, D.-C.⁴

19
- 37549055865
- 0021-9606,. 10.1063/1.2814169
- H. Y. Xiao, Y. J. Liu, and W. H. Fang, J. Chem. Phys. 0021-9606 127, 244313 (2007). 10.1063/1.2814169
- (2007) J. Chem. Phys. , vol.127 , pp. 244313
- Xiao, H.Y.¹ Liu, Y.J.² Fang, W.H.³

20
- 0003166059
- 0009-2614,. 10.1016/S0009-2614(00)00664-3
- D. Liu, W. H. Fang, and X. Y. Fu, Chem. Phys. Lett. 0009-2614 325, 86 (2000). 10.1016/S0009-2614(00)00664-3
- (2000) Chem. Phys. Lett. , vol.325 , pp. 86
- Liu, D.¹ Fang, W.H.² Fu, X.Y.³

21
- 0043127127
- An ab initio study toward understanding the mechanistic photochemistry of acetamide
- DOI 10.1021/ja029005h
- X. B. Chen, W. H. Fang, and D. C. Fang, J. Am. Chem. Soc. 0002-7863 125, 9689 (2003). 10.1021/ja029005h (Pubitemid 36975931)
- (2003) Journal of the American Chemical Society , vol.125 , Issue.32 , pp. 9689-9698
- Chen, X.-B.¹ Fang, W.-H.² Fang, D.-C.³

22
- 0345733894
- A CASSCF/MR-CI Study toward the Understanding of Wavelength-Dependent and Geometrically Memorized Photodissociation of Formic Acid
- DOI 10.1021/ja0363157
- H. Y. He and W. H. Fang, J. Am. Chem. Soc. 0002-7863 125, 16139 (2003). 10.1021/ja0363157 (Pubitemid 37553732)
- (2003) Journal of the American Chemical Society , vol.125 , Issue.51 , pp. 16139-16147
- He, H.-Y.¹ Fang, W.-H.²

23
- 33947245222
- 0065-2385,. 10.1002/0471264318.ch7
- M. Ben-Nun and T. J. Martinez, Adv. Chem. Phys. 0065-2385 121, 439 (2002). 10.1002/0471264318.ch7
- (2002) Adv. Chem. Phys. , vol.121 , pp. 439
- Ben-Nun, M.¹ Martinez, T.J.²

24
- 36849135895
- 0021-9606,. 10.1063/1.1734305
- E. E. Barnes and W. T. Simpson, J. Chem. Phys. 0021-9606 39, 670 (1963). 10.1063/1.1734305
- (1963) J. Chem. Phys. , vol.39 , pp. 670
- Barnes, E.E.¹ Simpson, W.T.²

25
- 0037050620
- Direct investigation of the validity of vertical approximation in the calculation of transition moment matrix elements: n → π*transition in methyl formate
- DOI 10.1021/jp012647r
- A. B. Rocha, A. S. Pimentel, and C. E. Bielsehowsky, J. Phys. Chem. A 1089-5639 106, 181 (2002). 10.1021/jp012647r (Pubitemid 35263240)
- (2002) Journal of Physical Chemistry A , vol.106 , Issue.1 , pp. 181-183
- Rocha, A.B.¹ Pimentel, A.S.² Bielschowsky, C.E.³

26
- 0042431964
- Mechanistic study of the gas-phase decomposition of methyl formate
- DOI 10.1021/ja0117682
- J. S. Francisco, J. Am. Chem. Soc. 0002-7863 125, 10475 (2003). 10.1021/ja0117682 (Pubitemid 37022257)
- (2003) Journal of the American Chemical Society , vol.125 , Issue.34 , pp. 10475-10480
- Francisco, J.S.¹

27
- 78651435209
- 0019-5103.
- D. V. S. Jain and B. S. Murwaha, Indian J. Chem. 0019-5103 7, 910 (1969).
- (1969) Indian J. Chem. , vol.7 , pp. 910
- Jain, D.V.S.¹ Murwaha, B.S.²

28
- 78651465876
- GAUSSIAN03, Revision C.02, Gaussian, Inc., Wallingford, CT.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
- (2004)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

29
- 78651426062
- MOLPRO, a package of ab initio programs designed by, Version 2006.6
- MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, Version 2006.6, R. D. Amos, A. Bernhardsson, A. Berning
- Werner, H.-J.¹ Knowles, P.J.² Amos, R.D.³ Bernhardsson, A.⁴ Berning, A.⁵

30
- 78651462266
- See supplementary material at E-JCPSA6-132-021004 for the optimization processes of the minimum-energy crossing points.
- See supplementary material at http://dx.doi.org/10.1063/1.3297892 E-JCPSA6-132-021004 for the optimization processes of the minimum-energy crossing points.

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