Density functional theory analysis of carbonyl sulfide hydrolysis: Effect of solvation and nucleophile variation

Journal of Molecular Modeling

Volumn 18, Issue 4, 2012, Pages 1255-1262

  Zhang, Ri Guang ^a   Ling, Li Xia ^a   Wang, Bao Jun ^a  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Carbonyl sulfide; Density functional theory; H 2O; Hydrolysis; Kinetics; OH ; Thermodynamics

Indexed keywords

CARBONYL SULFIDE; HYDROXIDE; NUCLEOPHILE; SULFIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; HYDROLYSIS; LOW TEMPERATURE; PRIORITY JOURNAL; SOLVATION; THERMODYNAMICS;

HYDROLYSIS; HYDROXIDES; MODELS, CHEMICAL; SOLUTIONS; SULFUR OXIDES; THERMODYNAMICS; WATER;

EID: 84861234270     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1155-8     Document Type: Article

References (41)

1. Williams BP, Young NC, West J, Rhodes C, Hutchings GJ (1999) Catal Today 49:99-104
2. Deng C, Wu XP, Sun XM, Ren Y, Sheng YH (2009) J Comput Chem 30:285-294
3. Deng C, Li QG, Ren Y, Wong NB, Chu SY, Zhu HJ (2008) J Comput Chem 29:466-480
4. Fiedorow R, Leaute R, Dalla LIG (1984) J Catal 85:339-348
5. Liang MS, Li CH, Guo HX, Xie KC (2002) Chin J Catal 23:357-362
6. Nnmba S, Shiba T (1968) Kogyo Kagaku Zasshi 71:93-96
7. Zhang YQ, Xiao ZB, Ma JX (2004) Appl Catal B Environ 48:57-63
8. Zhang QL, Guo HX (1988) Chin J Catal 9:14-24
9. He H, Liu JF, Mu YJ, Yu YB, Chen MX (2005) Environ Sci Technol 39:9637-9642
10. Liu JF, Yu YB, Mu YJ, He H (2006) J Phys Chem B 110:3225-3230
11. Wu HB, Wang X, Cheng JM (2004) Sci China Ser B 32:127-132
12. Wu HB, Wang X, Cheng JM, Yu HK, Xue HX, Pan XX, Hou HQ (2004) Chin Sci Bull 49:739-743
13. Dykstra C, Frenking G, Kim K, Scuseria G (2005) Theory and applications of computational chemistry. Elsevier, Amsterdam
14. Yang T, Wen XD, Huo CF, Li YW, Wang JG, Jiao HJ (2009) J Mol Catal A Chem 30:129-136
15. Aboulayt A, Maugé F, Hoggan PE, Lavalley JC (1996) Catal Lett 39:213-218
16. Hoggan PE, Aboulayt A, Pieplu A, Nortier P, Lavalley JC (1994) J Catal 149:300-306
17. Wilson C, Hirst DM (1995) J Chem Soc Faraday Trans 91:793-798
18. Danielache SO, Johnson MS, Nanbu S, Grage MML, McLinden C, Yoshida N (2008) Chem Phys Lett 450:214-220
19. Hu WH, Shen W, Xu JH (2006) J Sichuan Normal Univ (China) 29:336-339
20. Becke AD (1988) J Chem Phys 88:2547-2553
21. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785-789
22. Sauer J (1992) In: Catlow CRA (ed) Modeling of structure and reactivity in zeolites. Academic, London, pp 206-207
23. Zhang RG, Huang W, Wang BJ (2007) Chin J Catal 28:641-645
24. Delley B (1990) J Chem Phys 92:508-517
25. Delley B (2000) J Chem Phys 113:7756-7764
26. Klamt A, Schrmann G (1993) J Chem Soc Perkin Trans 2:799-805
27. Klamt A, Jonas V, Bürger T, Lohrenz JCW (1998) J Phys Chem A 102:5074-5085
28. Gao LG, Song XL (2007) J Mol Struc (THEOCHEM) 820:12-17
29. Luo YR (2005) Handbook of chemical bond dissociation energies. Science, Beijing
30. Lahaye JG, Vandenhaute R, Fayt A (1987) J Mol Spectrosc 123:48-83
31. Pedley JB, Naylor RD, Kirby SP (1986) Thermochemical data of organic compounds. Chapman and Hall, London
32. Prinslow DA, Armentrout PB (1991) J Chem Phys 94:3563-3567
33. Liu YC, He H, Xu WQ, Yu YB (2007) J Phys Chem A 111:4333-4339
34. Leu MT, Smith RH (1981) J Phys Chem 85:2570-2575
35. Fu XC, Shen WX, Yao TY (1990) Physical chemistry, 4th edn. Higher Education, Beijing
36. Wang BJ, Wei XY, Xie KC (2004) Chin J Chem Eng 55:569-574
37. Liu JF, Liu YC, Xue L, Yu YB, He H (2007) Acta Phys Chim Sin 23:997-1002
38. de Lima EF, de Carneiro MJW, Fenollar-Ferrer C, Miertus S, Zinoviev S, Om Tapanes NC, Aranda DAG (2010) Fuel 89:685-690
39. Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999-3094
40. Sanna N, Chillemi G, Grandi A, Castelli S, Desideri A, Barone V (2005) J Am Chem Soc 127:15429-15436
41. Sebek J, Kejik Z, Bour P (2006) J Phys Chem A 110:4702-4711