SCOPUS 정보 검색 플랫폼

Journal of Molecular Modeling

Volumn 14, Issue 5, 2008, Pages 403-408

The mechanism and kinetics of decomposition of 5-aminotetrazole

(5) Zhang, Jian Guo a Feng, Li Na a Zhang, Shao Wen a Zhang, Tong Lai a Zheng, Hui Hui a

a BEIJING INSTITUTE OF TECHNOLOGY (China)

Author keywords

5 Aminotetrazole; Ab initio calculation; Rate constant; Transition state theory

Indexed keywords

PENTETRAZOLE DERIVATIVE; TETRAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CANONICAL ANALYSIS; CANONICAL VARIATIONAL TRANSITION STATE THEORY; CHEMICAL REACTION KINETICS; CONVENTIONAL TRANSITION STATE THEORY; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; GEOMETRY; KINETICS; MATHEMATICAL ANALYSIS; PRIORITY JOURNAL; REACTION ANALYSIS; THERMOSTABILITY;

AMMONIA; CYANIDES; KINETICS; MODELS, MOLECULAR; QUANTUM THEORY; TETRAZOLES;

EID: 41549083692 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-008-0290-3 Document Type: Article

Times cited : (27)

References (48)

1
- 0005973949
- Levchik SV, Balabanovich AI, Ivashkevich OA, Gaponik PN, Costa L (1995) Polym Degrad Stability 47:333-338
- (1995) Polym Degrad Stability , vol.47 , pp. 333-338
- Levchik, S.V.¹ Balabanovich, A.I.² Ivashkevich, O.A.³ Gaponik, P.N.⁴ Costa, L.⁵

2
- 33845449263
- Lesnikovich II, Sviridov VV, Printsev GV, Ivashkevich OA, Gaponik PN (1986) Nature 323:706-707
- (1986) Nature , vol.323 , pp. 706-707
- Lesnikovich, I.I.¹ Sviridov, V.V.² Printsev, G.V.³ Ivashkevich, O.A.⁴ Gaponik, P.N.⁵

3
- 0037940224
- Katritzky AR, Rogovoy BV, Kovalenko KV (2003) J Org Chem 68:4941-4943
- (2003) J Org Chem , vol.68 , pp. 4941-4943
- Katritzky, A.R.¹ Rogovoy, B.V.² Kovalenko, K.V.³

4
- 41549102666
- WO2004080921-A2
- Baglini JL, Helmy AK, Stang PL, Dunkerson DE, Wright JH (2004) WO2004080921-A2
- (2004)
- Baglini, J.L.¹ Helmy, A.K.² Stang, P.L.³ Dunkerson, D.E.⁴ Wright, J.H.⁵

5
- 41549133309
- US Patent 2006289096-A1
- Mendenhall IV, Taylor RD (2006) US Patent 2006289096-A1
- (2006)
- Mendenhall, I.V.¹ Taylor, R.D.²

6
- 41549137178
- WO2006047085-A2
- Taylor RD, Mendenhall IV (2006) WO2006047085-A2
- (2006)
- Taylor, R.D.¹ Mendenhall, I.V.²

7
- 41549119616
- US Patent 5,500,059
- Lund GK, Blau RJ (1996) US Patent 5,500,059
- (1996)
- Lund, G.K.¹ Blau, R.J.²

8
- 41549123823
- US Patent 5,661,261
- Ramaswamy CP, Grzelczyk C (1997) US Patent 5,661,261
- (1997)
- Ramaswamy, C.P.¹ Grzelczyk, C.²

9
- 0008758942
- Thiele J (1892) Liebigs Ann 270:54-63
- (1892) Liebigs Ann , vol.270 , pp. 54-63
- Thiele, J.¹

10
- 0041519440
- Himo F, Demko ZP, Noodleman L, Sharpless KB (2003) J Am Chem Soc 125:9983-9987
- (2003) J Am Chem Soc , vol.125 , pp. 9983-9987
- Himo, F.¹ Demko, Z.P.² Noodleman, L.³ Sharpless, K.B.⁴

11
- 0034110668
- Brill TB, Ramanathan H (2000) Combust Flame 122:165-171
- (2000) Combust Flame , vol.122 , pp. 165-171
- Brill, T.B.¹ Ramanathan, H.²

12
- 0025828488
- Gao A, Oyumi Y, Brill TB (1991) Combust Flame 83:345-352
- (1991) Combust Flame , vol.83 , pp. 345-352
- Gao, A.¹ Oyumi, Y.² Brill, T.B.³

13
- 6744240375
- Lesnikovich AI, Ivashkevich OA, Printsev GV, Gaponik PN, Levchik SV (1990) Thermochim Acta 171:207-213
- (1990) Thermochim Acta , vol.171 , pp. 207-213
- Lesnikovich, A.I.¹ Ivashkevich, O.A.² Printsev, G.V.³ Gaponik, P.N.⁴ Levchik, S.V.⁵

14
- 0001237266
- Lesnikovich AI, Levchik SV, Balabanovich AI, Ivashkevich OA, Gaponik PN (1992) Thermochim Acta 200:427-441
- (1992) Thermochim Acta , vol.200 , pp. 427-441
- Lesnikovich, A.I.¹ Levchik, S.V.² Balabanovich, A.I.³ Ivashkevich, O.A.⁴ Gaponik, P.N.⁵

15
- 41549093841
- Reddy GO, Mohan VK, Murali BKM, Chatterjee AK (1981) Thermochim Acta 43:61-73
- (1981) Thermochim Acta , vol.43 , pp. 61-73
- Reddy, G.O.¹ Mohan, V.K.² Murali, B.K.M.³ Chatterjee, A.K.⁴

16
- 0006007846
- Vyazovkin SV, Lesnikovich AI, Lyutsko VA (1990) Thermochim Acta 165:17-22
- (1990) Thermochim Acta , vol.165 , pp. 17-22
- Vyazovkin, S.V.¹ Lesnikovich, A.I.² Lyutsko, V.A.³

17
- 0005996955
- Levchik SV, Ivashkevich OA, Balabanovich AI, Lesnikovich AI, Gaponik PN, Costa L (1992) Thermochim Acta 207:115-130
- (1992) Thermochim Acta , vol.207 , pp. 115-130
- Levchik, S.V.¹ Ivashkevich, O.A.² Balabanovich, A.I.³ Lesnikovich, A.I.⁴ Gaponik, P.N.⁵ Costa, L.⁶

18
- 0040734180
- Lesnikovich AI, Printsev GV, Ivashkevich OA, Gaponik PN, Shandakov VA (1991) Thermochim Acta 184:221-231
- (1991) Thermochim Acta , vol.184 , pp. 221-231
- Lesnikovich, A.I.¹ Printsev, G.V.² Ivashkevich, O.A.³ Gaponik, P.N.⁴ Shandakov, V.A.⁵

19
- 0037129908
- Lesnikovich AI, Ivashkevich OA, Levchik SV, Balabanovich AI, Gaponik PN, Kulak AA (2002) Thermochim Acta 388:233-251
- (2002) Thermochim Acta , vol.388 , pp. 233-251
- Lesnikovich, A.I.¹ Ivashkevich, O.A.² Levchik, S.V.³ Balabanovich, A.I.⁴ Gaponik, P.N.⁵ Kulak, A.A.⁶

20
- 41549165417
- Brill TB, Ramanathan H (2000) Combust Flame 122:333-338
- (2000) Combust Flame , vol.122 , pp. 333-338
- Brill, T.B.¹ Ramanathan, H.²

21
- 0034301795
- Chen C (2000) Int J Quantum Chem 80:27-37
- (2000) Int J Quantum Chem , vol.80 , pp. 27-37
- Chen, C.¹

22
- 25044455217
- Head-Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153:503-509
- (1988) Chem Phys Lett , vol.153 , pp. 503-509
- Head-Gordon, M.¹ Pople, J.A.² Frisch, M.J.³

23
- 0004214970
- Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:281-289
- (1990) Chem Phys Lett , vol.166 , pp. 281-289
- Frisch, M.J.¹ Head-Gordon, M.² Pople, J.A.³

24
- 0345491105
- Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785-789
- (1988) Phys Rev B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

25
- 0000189651
- Becke AD (1993) J Chem Phys 98:5648-5652
- (1993) J Chem Phys , vol.98 , pp. 5648-5652
- Becke, A.D.¹

26
- 84873055189
- Wiley, New York
- Hehre WJ, Radom L, Schleyer PVR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

27
- 26844534384
- Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650-677
- (1980) J Chem Phys , vol.72 , pp. 650-677
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

28
- 36549091806
- Petersson GA, Bennett A, Tensfeldt TG, Al-Laham MA, Shirley WA, Mantzaris J (1988) J Chem Phys 89:2193-2197
- (1988) J Chem Phys , vol.89 , pp. 2193-2197
- Petersson, G.A.¹ Bennett, A.² Tensfeldt, T.G.³ Al-Laham, M.A.⁴ Shirley, W.A.⁵ Mantzaris, J.⁶

29
- 33746614482
- Dunning TH Jr (1989) J Chem Phys 90:1007-1023
- (1989) J Chem Phys , vol.90 , pp. 1007-1023
- Dunning Jr., T.H.¹

30
- 4143095330
- Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96:6796-6806
- (1992) J Chem Phys , vol.96 , pp. 6796-6806
- Kendall, R.A.¹ Dunning Jr., T.H.² Harrison, R.J.³

31
- 0347379007
- Woon DE, Dunning TH Jr (1993) J Chem Phys 98:1385-1393
- (1993) J Chem Phys , vol.98 , pp. 1385-1393
- Woon, D.E.¹ Dunning Jr., T.H.²

32
- 0000122016
- Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910-1918
- (1982) J Chem Phys , vol.76 , pp. 1910-1918
- Purvis, G.D.¹ Bartlett, R.J.²

33
- 0012154673
- Curtiss LA, Raghavachari K, Redfern PC, Rassolv V, Pople JA (1998) J Chem Phys 109:7764-7776
- (1998) J Chem Phys , vol.109 , pp. 7764-7776
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Rassolv, V.⁴ Pople, J.A.⁵

34
- 0000543185
- Baboul AG, Curtiss LA, Redfern PC, Raghavachari K (1999) J Chem Phys 110:7650-7657
- (1999) J Chem Phys , vol.110 , pp. 7650-7657
- Baboul, A.G.¹ Curtiss, L.A.² Redfern, P.C.³ Raghavachari, K.⁴

35
- 0006012501
- Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA (2000) J Chem Phys 112:6532-6542
- (2000) J Chem Phys , vol.112 , pp. 6532-6542
- Montgomery, J.A.¹ Frisch, M.J.² Ochterski, J.W.³ Petersson, G.A.⁴

36
- 36549095692
- Gonzalez C, Schlegel HB (1989) J Chem Phys 90:2154-2161
- (1989) J Chem Phys , vol.90 , pp. 2154-2161
- Gonzalez, C.¹ Schlegel, H.B.²

38
- 0003767850
- CRC Press, Boca Raton
- Truhlar DG, Isaacson AD, Garrett BC (1985) Theory of chemical reaction dynamics, vol. 4, CRC Press, Boca Raton
- (1985) Theory of Chemical Reaction Dynamics , vol.4
- Truhlar, D.G.¹ Isaacson, A.D.² Garrett, B.C.³

39
- 0018784186
- Miller WH (1979) J Am Chem Soc 101:6810-6814
- (1979) J Am Chem Soc , vol.101 , pp. 6810-6814
- Miller, W.H.¹

40
- 0000651090
- Truhlar DG, Garrett BC (1984) Annu Rev Phys Chem 35:159-189
- (1984) Annu Rev Phys Chem , vol.35 , pp. 159-189
- Truhlar, D.G.¹ Garrett, B.C.²

41
- 36449003311
- Truong NT (1994) J Chem Phys 100:8014-8025
- (1994) J Chem Phys , vol.100 , pp. 8014-8025
- Truong, N.T.¹

42
- 79954585410
- Liu YP, Lynch GC, Troung TN, Lu DH, Truhlar DG, Garrett BC (1993) J Am Chem Soc 115:2408-2415
- (1993) J Am Chem Soc , vol.115 , pp. 2408-2415
- Liu, Y.P.¹ Lynch, G.C.² Troung, T.N.³ Lu, D.H.⁴ Truhlar, D.G.⁵ Garrett, B.C.⁶

43
- 33845555519
- Truhlar DG, Isaacson AD, Garrett BC (1982) J Phys Chem 86:2252-2263
- (1982) J Phys Chem , vol.86 , pp. 2252-2263
- Truhlar, D.G.¹ Isaacson, A.D.² Garrett, B.C.³

44
- 0000507524
- Truong NT, Truhlar DG (1990) J Chem Phys 93:1761-1769
- (1990) J Chem Phys , vol.93 , pp. 1761-1769
- Truong, N.T.¹ Truhlar, D.G.²

45
- 0003671063
- University of Utah
- Zhang SW, Truong TN (2001) VKLab version 1.0, University of Utah
- (2001) VKLab Version 1.0
- Zhang, S.W.¹ Truong, T.N.²

46
- 5744254430
- Minneapolis
- Chuang YY, Corchado JC, Fast PL, Will J, Hu WP, Liu YP, Lynch GC, Jackels CF, Nguyen KA, Gu MZ, Rossi I, Isaacson EL, Truhlar DG (1999) POLYRATE, Program vision 8.2, Minneapolis
- (1999) POLYRATE, Program Vision 8.2
- Chuang, Y.Y.¹ Corchado, J.C.² Fast, P.L.³ Will, J.⁴ Hu, W.P.⁵ Liu, Y.P.⁶ Lynch, G.C.⁷ Jackels, C.F.⁸ Nguyen, K.A.⁹ Gu, M.Z.¹⁰ Rossi, I.¹¹ Isaacson, E.L.¹² Truhlar, D.G.¹³

47
- 3042598892
- Calandra P, Longo A, Ruggirello A, Liveri VT (2004) J Phys Chem B 108:8260-8268
- (2004) J Phys Chem B , vol.108 , pp. 8260-8268
- Calandra, P.¹ Longo, A.² Ruggirello, A.³ Liveri, V.T.⁴

48
- 0035812099
- Carlo SR, Torres J, Fairbrother DH (2001) J Phys Chem B 105:6148-6157
- (2001) J Phys Chem B , vol.105 , pp. 6148-6157
- Carlo, S.R.¹ Torres, J.² Fairbrother, D.H.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.