SCOPUS 정보 검색 플랫폼

Journal of Molecular Modeling

Volumn 19, Issue 11, 2013, Pages 4815-4822

Theoretical investigation on the kinetics and branching ratio of the gas phase reaction of sevoflurane with Cl atom

(4) Singh, Hari Ji a Gour, Nand Kishor a Rao, Pradeep Kumar a Tiwari, Laxmi a

a D D U GORAKHPUR UNIVERSITY (India)

Author keywords

BHandHLYP; Branching ratio; CCSD(T); IRC; Sevoflurane

Indexed keywords

HYDROGEN; HYDROXYL RADICAL; SEVOFLURANE;

ARTICLE; ATOM; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; DISSOCIATION; ENERGY; ENERGY TRANSFER; ENTHALPY; FREQUENCY ANALYSIS; GAS; GEOMETRY; MOLECULE; PARTITION COEFFICIENT; PRIORITY JOURNAL; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 84888307459 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-013-1977-7 Document Type: Article

Times cited : (15)

References (34)

1
- 0029412344
- 10.1029/94JD02950 1:CAS:528:DyaK2MXmvFKrsb0%3D
- Guenther A, Hewitt CN, Erickson D, Fall R, Geron C, Graedel T, Harley P, Klinger L, Lerdau M, McKay WA, Pierce T, Scholes B, Steinbrecher R, Tallamraju R, Taylor J, Zimmermann P (1995) J Geophys Res 100:8873-8892
- (1995) J Geophys Res , vol.100 , pp. 8873-8892
- Guenther, A.¹ Hewitt, C.N.² Erickson, D.³ Fall, R.⁴ Geron, C.⁵ Graedel, T.⁶ Harley, P.⁷ Klinger, L.⁸ Lerdau, M.⁹ McKay, W.A.¹⁰ Pierce, T.¹¹ Scholes, B.¹² Steinbrecher, R.¹³ Tallamraju, R.¹⁴ Taylor, J.¹⁵ Zimmermann, P.¹⁶

2
- 0033626785
- 10.1016/S1352-2310(99)00463-X 1:CAS:528:DC%2BD3cXitlaju7g%3D
- Sawyer RF, Harley RA, Cadle SH, Norbeck JM, Slott R, Bravo HA (2000) Atoms Environ 34:2161-2181
- (2000) Atoms Environ , vol.34 , pp. 2161-2181
- Sawyer, R.F.¹ Harley, R.A.² Cadle, S.H.³ Norbeck, J.M.⁴ Slott, R.⁵ Bravo, H.A.⁶

3
- 0033626797
- 10.1016/S1352-2310(99)00464-1 1:CAS:528:DC%2BD3cXitlaju7k%3D
- Placet M, Mann CO, Gilbert RO, Niefer MJ (2000) Atoms Environ 34:2183-2204
- (2000) Atoms Environ , vol.34 , pp. 2183-2204
- Placet, M.¹ Mann, C.O.² Gilbert, R.O.³ Niefer, M.J.⁴

4
- 0033832312
- 10.1016/S1352-2310(99)00465-3 1:CAS:528:DC%2BD3cXitlaju7Y%3D
- Guenther A, Geron C, Pierce T, Lamb B, Harley P, Fall R (2000) Atoms Environ 34:2205-2230
- (2000) Atoms Environ , vol.34 , pp. 2205-2230
- Guenther, A.¹ Geron, C.² Pierce, T.³ Lamb, B.⁴ Harley, P.⁵ Fall, R.⁶

5
- 0346253814
- 10.1021/cr0206420 1:CAS:528:DC%2BD3sXosVChtrs%3D
- Atkinson R, Arey J (2003) Chem Rev 103:4605-4638
- (2003) Chem Rev , vol.103 , pp. 4605-4638
- Atkinson, R.¹ Arey, J.²

6
- 78649463843
- 10.1093/bja/aeq259 1:STN:280:DC%2BC3cbnsFCjsQ%3D%3D
- Sulbaek Andersen MP, Sander SP, Nielsen OJ, Wagner DS, Sanford TJ Jr, Wallington TJ (2010) Br J Anaesth 105:760-766
- (2010) Br J Anaesth , vol.105 , pp. 760-766
- Sulbaek Andersen, M.P.¹ Sander, S.P.² Nielsen, O.J.³ Wagner, D.S.⁴ Sanford Jr., T.J.⁵ Wallington, T.J.⁶

7
- 0037068893
- 10.1021/jp020017z 1:CAS:528:DC%2BD38XlsVSgsbg%3D
- Wallington TJ, Hurley MD, Fedotov V, Morrell C, Hancock G (2002) J Phys Chem A 106:8391-8398
- (2002) J Phys Chem A , vol.106 , pp. 8391-8398
- Wallington, T.J.¹ Hurley, M.D.² Fedotov, V.³ Morrell, C.⁴ Hancock, G.⁵

8
- 84862648224
- 10.1021/jp2077598 1:CAS:528:DC%2BC3MXhsFOhtrbE
- Sulbaek Andersen MP, Nielsen OJ, Karpichev B, Wallington TJ, Sander SP (2012) J Phys Chem A 116:5806-5820
- (2012) J Phys Chem A , vol.116 , pp. 5806-5820
- Sulbaek Andersen, M.P.¹ Nielsen, O.J.² Karpichev, B.³ Wallington, T.J.⁴ Sander, S.P.⁵

9
- 33750228060
- 10.1016/j.atmosenv.2006.06.031 1:CAS:528:DC%2BD28XhtFSgtr7O
- Dalmasso P, Taccone R, Nieto J, Teruel M, Lane S (2006) Atmos Environ 40:7298-7307
- (2006) Atmos Environ , vol.40 , pp. 7298-7307
- Dalmasso, P.¹ Taccone, R.² Nieto, J.³ Teruel, M.⁴ Lane, S.⁵

10
- 0029729850
- 10.1029/95JD02457 1:CAS:528:DyaK28XhslCrtr8%3D
- Wingenter OW, Kubo MK, Blake NJ, Smith TW, Blake DR, Rowland FS (1996) J Geophys Res 101:4331-4340
- (1996) J Geophys Res , vol.101 , pp. 4331-4340
- Wingenter, O.W.¹ Kubo, M.K.² Blake, N.J.³ Smith, T.W.⁴ Blake, D.R.⁵ Rowland, F.S.⁶

11
- 84857323336
- 10.1021/jp211949m 1:CAS:528:DC%2BC38XlvVSnuw%3D%3D
- Freitas MP, Buhl M, Hagan DO, Cormanich RA, Tormena CF (2012) J Phys Chem A 116:1677-1682
- (2012) J Phys Chem A , vol.116 , pp. 1677-1682
- Freitas, M.P.¹ Buhl, M.² Hagan, D.O.³ Cormanich, R.A.⁴ Tormena, C.F.⁵

12
- 77955913464
- 10.1039/c002123g 1:CAS:528:DC%2BC3cXhtVantrbL
- Lesarri A, Vega-Toribio A, Suenram RD, Brugh DJ, Grabow JU (2010) Phys Chem Chem Phys 12:9624-9631
- (2010) Phys Chem Chem Phys , vol.12 , pp. 9624-9631
- Lesarri, A.¹ Vega-Toribio, A.² Suenram, R.D.³ Brugh, D.J.⁴ Grabow, J.U.⁵

13
- 0000953416
- 10.1002/1096-987X(200103)22:4<436: AID-JCC1014>3.0.CO;2-U 1:CAS:528:DC%2BD3MXhs1Oht7g%3D
- Tang P, Zubryzcki I, Xu Y (2001) J Comput Chem 22:436-444
- (2001) J Comput Chem , vol.22 , pp. 436-444
- Tang, P.¹ Zubryzcki, I.² Xu, Y.³

14
- 0004023554
- Heidrich D (ed). Kluwer, Dordrecht
- Truhlar DG (1995) In: Heidrich D (ed) The reaction path in chemistry: current approaches and perspectives. Kluwer, Dordrecht
- (1995) The Reaction Path in Chemistry: Current Approaches and Perspectives
- Truhlar, D.G.¹

15
- 0029713761
- 10.1021/ja952464g 1:CAS:528:DyaK28XjtVWqtg%3D%3D
- Hu WP, Truhlar DG (1996) J Am Chem Soc 118:860-869
- (1996) J Am Chem Soc , vol.118 , pp. 860-869
- Hu, W.P.¹ Truhlar, D.G.²

16
- 0030218764
- 10.1021/jp953748q 1:CAS:528:DyaK28Xkt1ansr8%3D
- Truhlar DG, Garrett BC, Klippenstein SJ (1996) J Phys Chem A 100:12771-12800
- (1996) J Phys Chem A , vol.100 , pp. 12771-12800
- Truhlar, D.G.¹ Garrett, B.C.² Klippenstein, S.J.³

17
- 34250817103
- 10.1063/1.464304 1:CAS:528:DyaK3sXhtlagt7o%3D
- Becke AD (1993) J Chem Phys 98:1372-1377
- (1993) J Chem Phys , vol.98 , pp. 1372-1377
- Becke, A.D.¹

18
- 0011682081
- 10.1063/1.453520 1:CAS:528:DyaL1cXislSqsw%3D%3D
- Pople JA, Head-Gordon M, Raghavachari K (1987) J Chem Phys 87:5968-5975
- (1987) J Chem Phys , vol.87 , pp. 5968-5975
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.³

19
- 75749083809
- Gaussian Inc Wallingford
- Frisch MJ et al. (2010) Gaussian 09 (Version C.01). Gaussian Inc, Wallingford
- (2010) Gaussian 09 (Version C.01)
- Frisch, M.J.¹

20
- 85005693478
- 1:CAS:528:DyaK2cXivVWnur8%3D
- Peng C, Schlegel HB (1993) Isr J Chem 33:449
- (1993) Isr J Chem , vol.33 , pp. 449
- Peng, C.¹ Schlegel, H.B.²

21
- 2442481958
- 10.1002/(SICI)1096-987X(19960115)17:1<49: AID-JCC5>3.0.CO;2-0 1:CAS:528:DyaK28XpvFSi
- Peng C, Ayala PY, Schlegel HB, Frisch MJ (1996) J Comput Chem 17:49-56
- (1996) J Comput Chem , vol.17 , pp. 49-56
- Peng, C.¹ Ayala, P.Y.² Schlegel, H.B.³ Frisch, M.J.⁴

22
- 33750614386
- 10.1021/j100377a021
- Gonzales C, Schlegel HB (1990) J Chem Phys 94:5523-5527
- (1990) J Chem Phys , vol.94 , pp. 5523-5527
- Gonzales, C.¹ Schlegel, H.B.²

23
- 36449008790
- 10.1063/1.461606
- Gonzales C, Schlegel HB (1991) J Chem Phys 95:5853-5860
- (1991) J Chem Phys , vol.95 , pp. 5853-5860
- Gonzales, C.¹ Schlegel, H.B.²

24
- 84880818842
- 10.1007/s00894-013-1825-9 1:CAS:528:DC%2BC3sXhtFCru7jM
- Wu Q, Zhu W, Xiao H (2013) J Mol Model 19:2945-2954
- (2013) J Mol Model , vol.19 , pp. 2945-2954
- Wu, Q.¹ Zhu, W.² Xiao, H.³

25
- 0003877758
- 75 CRC New York
- Lide DR (ed) (1994) CRC Handbook of Chemistry and Physics, 75th edn. CRC, New York
- (1994) CRC Handbook of Chemistry and Physics
- Lide, D.R.¹

26
- 0035901673
- 10.1002/1521-3773(20010417)40:8<1340: AID-ANIE1340>3.0.CO;2-# 1:CAS:528:DC%2BD3MXjtFyrsr4%3D
- Fischer H, Radom L (2001) Angew Chemie Int Ed 40:1340-1371
- (2001) Angew Chemie Int Ed , vol.40 , pp. 1340-1371
- Fischer, H.¹ Radom, L.²

27
- 66149180816
- 10.1021/jp9006262 1:CAS:528:DC%2BD1MXltVKksLw%3D
- Sun H, Gong H, Pan X, Hao L, Sun CC, Wang R, Huang X (2009) J Phys Chem A 113:5951-5957
- (2009) J Phys Chem A , vol.113 , pp. 5951-5957
- Sun, H.¹ Gong, H.² Pan, X.³ Hao, L.⁴ Sun, C.C.⁵ Wang, R.⁶ Huang, X.⁷

28
- 78649281600
- 10.1021/jp102421g 1:CAS:528:DC%2BC3cXpsVKkt7g%3D
- Song G, Jia X, Gao Y, Luo J, Yu Y, Wang R, Pan X (2010) J Phys Chem A 114:9057-9068
- (2010) J Phys Chem A , vol.114 , pp. 9057-9068
- Song, G.¹ Jia, X.² Gao, Y.³ Luo, J.⁴ Yu, Y.⁵ Wang, R.⁶ Pan, X.⁷

29
- 0003825713
- NIST Standard Reference Database 101, Release 15b, August 2011
- Johnson RD (ed) (2011) NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database 101, Release 15b, August 2011. http://cccbdb.nist.gov/
- (2011) NIST Computational Chemistry Comparison and Benchmark Database
- Johnson, R.D.¹

30
- 84888288368
- Gaussian Inc, Wallingford, CT
- Frisch A, Nielsen AB, Holder AJ et al. (2009) Gauss-View 05. Gaussian Inc, Wallingford, CT
- (2009) Gauss-View 05
- Frisch, A.¹ Nielsen, A.B.² Holder, A.J.³

31
- 84867558399
- 3 Pearson Education New Delhi
- Laidler KJ (2004) Chemical Kinetics, 3rd edn. Pearson Education, New Delhi
- (2004) Chemical Kinetics
- Laidler, K.J.¹

32
- 0030218764
- 10.1021/jp953748q 1:CAS:528:DyaK28Xkt1ansr8%3D
- Truhlar DG, Garrett BC, Klippenstein SJ (1996) J Phys Chem 100:12771-12800
- (1996) J Phys Chem , vol.100 , pp. 12771-12800
- Truhlar, D.G.¹ Garrett, B.C.² Klippenstein, S.J.³

33
- 0001074253
- 1:CAS:528:DyaA3sXhvFen
- Wigner EP (1932) Z Phys Chem B19:203-216
- (1932) Z Phys Chem , vol.19 , pp. 203-216
- Wigner, E.P.¹

34
- 0000100968
- JANAF thermochemical tables
- 3rd edn
- Chase MW Jr, Davies CA, Downey JR Jr, Frurip DJ, McDonald RA, Syverud AN (1985) JANAF thermochemical tables. J Phys Chem Ref Data 14: Suppl 1, 3rd edn
- (1985) J Phys Chem Ref Data , vol.14 , Issue.SUPPL. 1
- Chase Jr., M.W.¹ Davies, C.A.² Downey Jr., J.R.³ Frurip, D.J.⁴ McDonald, R.A.⁵ Syverud, A.N.⁶

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.