SCOPUS 정보 검색 플랫폼

Journal of Molecular Modeling

Volumn 17, Issue 11, 2011, Pages 2751-2758

Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube

(6) Wang, Luoxin a Yi, Changhai a Zou, Hantao a Gan, Houlei a Xu, Jie a Xu, Weilin a

a WUHAN TEXTILE UNIVERSITY (China)

Author keywords

Ab initio; Carbon nanotube; Confinement effect; Dissociation; Isomerization; Methyl nitramine

Indexed keywords

METHYL NITRAMINE; ORGANIC NITRATE; SINGLE WALLED NANOTUBE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; DECOMPOSITION; DISSOCIATION; ELIMINATION REACTION; ISOMERIZATION; PHASE TRANSITION; PRIORITY JOURNAL;

ANILINE COMPOUNDS; MOLECULAR STRUCTURE; NANOTUBES, CARBON; NITROBENZENES;

EID: 80255140462 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-011-0967-x Document Type: Article

Times cited : (12)

References (37)

1
- 33644934315
- 10.1021/ja056721l 1:CAS:528:DC%2BD28Xhs1Citbg%3D
- W Chen X Pan MG Willinger DS Su X Bao 2006 J Am Chem Soc 128 3136 3137 10.1021/ja056721l 1:CAS:528:DC%2BD28Xhs1Citbg%3D
- (2006) J Am Chem Soc , vol.128 , pp. 3136-3137
- Chen, W.¹ Pan, X.² Willinger, M.G.³ Su, D.S.⁴ Bao, X.⁵

2
- 34547447121
- Enhanced ethanol production inside carbon-nanotube reactors containing catalytic particles
- DOI 10.1038/nmat1916, PII NMAT1916
- X Pan Z Fan W Chen Y Ding H Luo X Bao 2007 Nat Mater 6 507 511 10.1038/nmat1916 1:CAS:528:DC%2BD2sXnt1egsLc%3D (Pubitemid 47158268)
- (2007) Nature Materials , vol.6 , Issue.7 , pp. 507-511
- Pan, X.¹ Fan, Z.² Chen, W.³ Ding, Y.⁴ Luo, H.⁵ Bao, X.⁶

3
- 47749121857
- Effect of confinement in carbon nanotubes on the activity of Fischer-Tropsch iron catalyst
- DOI 10.1021/ja8008192
- W Chen Z Fan X Pan X Bao 2008 J Am Chem Soc 130 9414 9419 10.1021/ja8008192 1:CAS:528:DC%2BD1cXnsl2ktbw%3D (Pubitemid 352031151)
- (2008) Journal of the American Chemical Society , vol.130 , Issue.29 , pp. 9414-9419
- Chen, W.¹ Fan, Z.² Pan, X.³ Bao, X.⁴

4
- 0041708189
- Mann DJ, Halls MD (2003) Phys Rev Lett 90:195503(4)
- (2003) Phys Rev Lett , vol.90 , Issue.4 , pp. 195503
- Mann, D.J.¹ Halls, M.D.²

5
- 1542405221
- 10.1039/b313307a 1:CAS:528:DC%2BD2cXhtVygu7s%3D
- J Wang Y Zhu J Zhou XH Lu 2004 Phys Chem Chem Phys 6 829 835 10.1039/b313307a 1:CAS:528:DC%2BD2cXhtVygu7s%3D
- (2004) Phys Chem Chem Phys , vol.6 , pp. 829-835
- Wang, J.¹ Zhu, Y.² Zhou, J.³ Lu, X.H.⁴

6
- 33748764682
- Unusual hydrogen bonding in water-filled carbon nanotubes
- DOI 10.1021/ja057856u
- O Byl JC Liu Y Wang WL Yim JK Johnson 2006 J JTY J Am Chem Soc 128 12090 12097 10.1021/ja057856u 1:CAS:528:DC%2BD28Xoslaksr0%3D (Pubitemid 44413840)
- (2006) Journal of the American Chemical Society , vol.128 , Issue.37 , pp. 12090-12097
- Byl, O.¹ Liu, J.-C.² Wang, Y.³ Yim, W.-L.⁴ Johnson, J.K.⁵ Yates Jr., J.T.⁶

7
- 32544446168
- Visible-light-induced water-splitting in channels of carbon nanotubes
- DOI 10.1021/jp055929q
- DZ Guo GM Zhang ZX Zhang ZQ Xue ZN Gu 2006 J Phys Chem B 110 1571 1575 10.1021/jp055929q 1:CAS:528:DC%2BD28XhsFyrtg%3D%3D (Pubitemid 43235752)
- (2006) Journal of Physical Chemistry B , vol.110 , Issue.4 , pp. 1571-1575
- Guo, D.-Z.¹ Zhang, G.-M.² Zhang, Z.-X.³ Xue, Z.-Q.⁴ Gu, Z.-N.⁵

8
- 43749100231
- Abou-Rachid H, Hu A, Timoshevskii V, Song Y, Lussier LS (2008) Phys Rev Lett 100:196401(4)
- (2008) Phys Rev Lett , vol.100 , Issue.4 , pp. 196401
- Abou-Rachid, H.¹ Hu, A.² Timoshevskii, V.³ Song, Y.⁴ Lussier, L.S.⁵

9
- 67650723711
- Ji W, Timoshevskii V, Guo H, Abou-Rachid H, Lussier LS (2009) Appl Phys Lett 95:021904(3)
- (2009) Appl Phys Lett , vol.95 , Issue.3 , pp. 021904
- Ji, W.¹ Timoshevskii, V.² Guo, H.³ Abou-Rachid, H.⁴ Lussier, L.S.⁵

10
- 77949760322
- LX Wang J Xu HT Zou CH Yi 2010 Acta Phys Chim Sin 26 721 726
- (2010) Acta Phys Chim Sin , vol.26 , pp. 721-726
- Wang, L.X.¹ Xu, J.² Zou, H.T.³ Yi, C.H.⁴

11
- 75449116574
- 10.1016/j.chemphys.2009.11.009 1:CAS:528:DC%2BC3cXht1Kku7s%3D
- LX Wang CH Yi HT Zou J Xu WL Xu 2010 Chem Phys 367 120 126 10.1016/j.chemphys.2009.11.009 1:CAS:528:DC%2BC3cXht1Kku7s%3D
- (2010) Chem Phys , vol.367 , pp. 120-126
- Wang, L.X.¹ Yi, C.H.² Zou, H.T.³ Xu, J.⁴ Xu, W.L.⁵

12
- 34250712858
- 10.1360/cjcp2007.20(2).126.9 1:CAS:528:DC%2BD2sXmvVOlsLk%3D
- WM Wei RH Zheng Y Tian TJ He L He DM Chen FC Liu 2007 Chin J Chem Phys 20 126 134 10.1360/cjcp2007.20(2).126.9 1:CAS:528:DC%2BD2sXmvVOlsLk%3D
- (2007) Chin J Chem Phys , vol.20 , pp. 126-134
- Wei, W.M.¹ Zheng, R.H.² Tian, Y.³ He, T.J.⁴ He, L.⁵ Chen, D.M.⁶ Liu, F.C.⁷

13
- 34250743272
- YU Kekin VN Shańko RS Stepanov 1989 Kinet Catal 30 848 854
- (1989) Kinet Catal , vol.30 , pp. 848-854
- Kekin, Y.U.¹ Shańko, V.N.² Stepanov, R.S.³

14
- 31144441067
- 10.1021/jp962071j 1:CAS:528:DyaK28XntVWmt7Y%3D
- M Svensson S Humbel RDJ Froese T Matsubara S Sieber K Morokuma 1996 J Phys Chem 100 19357 19363 10.1021/jp962071j 1:CAS:528:DyaK28XntVWmt7Y%3D
- (1996) J Phys Chem , vol.100 , pp. 19357-19363
- Svensson, M.¹ Humbel, S.² Froese, R.D.J.³ Matsubara, T.⁴ Sieber, S.⁵ Morokuma, K.⁶

15
- 0000189651
- Becke AD (1993) J Chem Phys 98:5648(6)
- (1993) J Chem Phys , vol.98 , Issue.6 , pp. 5648
- Becke, A.D.¹

16
- 0042041206
- 10.1021/ja00051a040 1:CAS:528:DyaK38Xmtl2qur8%3D
- AK Rappe CJ Casewit KS Colwell WA Goddard WM Skiff 1992 J Am Chem Soc 114 10024 10035 10.1021/ja00051a040 1:CAS:528:DyaK38Xmtl2qur8%3D
- (1992) J Am Chem Soc , vol.114 , pp. 10024-10035
- Rappe, A.K.¹ Casewit, C.J.² Colwell, K.S.³ Goddard, W.A.⁴ Skiff, W.M.⁵

17
- 38149074811
- 10.1021/jp0763432 1:CAS:528:DC%2BD2sXht1OqtLvL
- MD Ellison ST Morris MR Sender J Brigham NE Padgett 2007 J Phys Chem C 111 18127 18134 10.1021/jp0763432 1:CAS:528:DC%2BD2sXht1OqtLvL
- (2007) J Phys Chem C , vol.111 , pp. 18127-18134
- Ellison, M.D.¹ Morris, S.T.² Sender, M.R.³ Brigham, J.⁴ Padgett, N.E.⁵

18
- 4143080260
- Ricca A, Bauschlicher Jr CW, Maiti A (2003) Phys Rev B 68:035433(7)
- (2003) Phys Rev B , vol.68 , Issue.7 , pp. 035433
- Ricca, A.¹ Bauschlicher Jr., C.W.² Maiti, A.³

19
- 33644780116
- Chemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube
- DOI 10.1021/jp053931b
- LV Liu WQ Tian YA Wang 2006 J Phys Chem B 110 1999 2005 10.1021/jp053931b 1:CAS:528:DC%2BD28Xis12hsQ%3D%3D (Pubitemid 43342901)
- (2006) Journal of Physical Chemistry B , vol.110 , Issue.5 , pp. 1999-2005
- Liu, L.V.¹ Tian, W.Q.² Wang, Y.A.³

20
- 0042195189
- 10.1021/jp034829m 1:CAS:528:DC%2BD3sXmtVSlsbs%3D
- VA Basiuk 2003 J Phys Chem B 107 8890 8897 10.1021/jp034829m 1:CAS:528:DC%2BD3sXmtVSlsbs%3D
- (2003) J Phys Chem B , vol.107 , pp. 8890-8897
- Basiuk, V.A.¹

21
- 41649116703
- Intramolecular hetero-Diels-Alder reactions of imine and iminium dienophiles: Quantum mechanical exploration of mechanisms and stereoselectivities
- DOI 10.1021/jo702576r
- RG Iafe KN Houk 2008 J Org Chem 73 2679 2686 10.1021/jo702576r 1:CAS:528:DC%2BD1cXivFOmsb8%3D (Pubitemid 351482977)
- (2008) Journal of Organic Chemistry , vol.73 , Issue.7 , pp. 2679-2686
- Iafe, R.G.¹ Houk, K.N.²

22
- 34247151192
- Tuning the Bergman cyclization by introduction of metal fragments at various positions of the enediyne. Metalla-Bergman cyclizations
- DOI 10.1021/ja068884v
- EM Brzostowska R Hoffmann CA Parish 2007 J Am Chem Soc 129 4401 4409 10.1021/ja068884v 1:CAS:528:DC%2BD2sXjtF2msbs%3D (Pubitemid 46595456)
- (2007) Journal of the American Chemical Society , vol.129 , Issue.14 , pp. 4401-4409
- Brzostowska, E.M.¹ Hoffmann, R.² Parish, C.A.³

23
- 62849106956
- 10.1021/ja806715u 1:CAS:528:DC%2BD1cXhsFWnsL%2FO
- A Penoni G Palmisano Y Zhao KN Houk J Volkman KM Nicholas 2009 J Am Chem Soc 131 653 661 10.1021/ja806715u 1:CAS:528:DC%2BD1cXhsFWnsL%2FO
- (2009) J Am Chem Soc , vol.131 , pp. 653-661
- Penoni, A.¹ Palmisano, G.² Zhao, Y.³ Houk, K.N.⁴ Volkman, J.⁵ Nicholas, K.M.⁶

24
- 84962439532
- 1:CAS:528:DC%2BD2cXhtVGlsbbM
- CK Sun HM Zhao ZH Li 2004 Sci China B 47 373 380 1:CAS:528: DC%2BD2cXhtVGlsbbM
- (2004) Sci China B , vol.47 , pp. 373-380
- Sun, C.K.¹ Zhao, H.M.² Li, Z.H.³

25
- 0038626673
- Revision E.01. Gaussian, Inc, Wallingford, CT
- Frisch MJ, Trucks GW, Schlegel HN, et al (2005) Gaussian 03, Revision E.01. Gaussian, Inc, Wallingford, CT
- (2005) Gaussian 03
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.N.³

26
- 39349096052
- Guo YQ, Greenfield M, Bhattacharya A, Bernstein ER (2007) J Chem Phys 127:154301(10)
- (2007) J Chem Phys , vol.127 , Issue.10 , pp. 154301
- Guo, Y.Q.¹ Greenfield, M.² Bhattacharya, A.³ Bernstein, E.R.⁴

27
- 0000844190
- 10.1021/j100345a050 1:CAS:528:DyaL1MXitlOltr4%3D
- RP Saxon M Yoshimine 1989 J Phys Chem 93 3130 3135 10.1021/j100345a050 1:CAS:528:DyaL1MXitlOltr4%3D
- (1989) J Phys Chem , vol.93 , pp. 3130-3135
- Saxon, R.P.¹ Yoshimine, M.²

28
- 0034740465
- M Eckert-Maksic H Maskill I Zrinski 2001 J Chem Soc Perkin Trans 2 2147 2154
- (2001) J Chem Soc Perkin Trans , vol.2 , pp. 2147-2154
- Eckert-Maksic, M.¹ Maskill, H.² Zrinski, I.³

29
- 0030261898
- 10.1139/v96-198 1:CAS:528:DyaK28XntValsLo%3D
- RA Cox 1996 Can J Chem 74 1779 1783 10.1139/v96-198 1:CAS:528: DyaK28XntValsLo%3D
- (1996) Can J Chem , vol.74 , pp. 1779-1783
- Cox, R.A.¹

30
- 34547648171
- Velardez GF, Alavi S, Thompson DL (2005) J Chem Phys 123:074313(8)
- (2005) J Chem Phys , vol.123 , Issue.8 , pp. 074313
- Velardez, G.F.¹ Alavi, S.² Thompson, D.L.³

31
- 0000610725
- 10.1021/jp9936953 1:CAS:528:DC%2BD3cXht1aisb0%3D
- D Chakraborty RP Muller S Dasgupta WA Goddard III 2000 J Phys Chem A 104 2261 2272 10.1021/jp9936953 1:CAS:528:DC%2BD3cXht1aisb0%3D
- (2000) J Phys Chem A , vol.104 , pp. 2261-2272
- Chakraborty, D.¹ Muller, R.P.² Dasgupta, S.³ Goddard Iii, W.A.⁴

32
- 0034510538
- Ab initio calculations of reactive pathways for α-octahydro-1,3,5, 7-tetranitro-1,3,5,7-tetrazocine (α-HMX)
- DOI 10.1021/jp002173g
- JP Lewis KR Glaesemann K VanOpdorp GA Voth 2000 J Phys Chem A 104 11384 11389 10.1021/jp002173g 1:CAS:528:DC%2BD3cXnvVKht7c%3D (Pubitemid 32074408)
- (2000) Journal of Physical Chemistry A , vol.104 , Issue.48 , pp. 11384-11389
- Lewis, J.P.¹ Glaesemann, K.R.² VanOpdorp, K.³ Voth, G.A.⁴

33
- 13844312126
- 10.1021/jp9503223 1:CAS:528:DyaK28Xhtleitbc%3D
- Y Kohno K Ueda A Imamura 1996 J Phys Chem 100 4701 4712 10.1021/jp9503223 1:CAS:528:DyaK28Xhtleitbc%3D
- (1996) J Phys Chem , vol.100 , pp. 4701-4712
- Kohno, Y.¹ Ueda, K.² Imamura, A.³

34
- 0035932662
- Branching ratio and pressure dependent rate constants of multichannel unimolecular decomposition of gas-phase α-HMX: An Ab initio dynamics study
- DOI 10.1021/jp0043064
- S Zhang NT Truong 2001 J Phys Chem A 105 2427 2434 10.1021/jp0043064 1:CAS:528:DC%2BD3MXhtFajsrk%3D (Pubitemid 35372978)
- (2001) Journal of Physical Chemistry A , vol.105 , Issue.11 , pp. 2427-2434
- Zhang, S.¹ Truong, T.N.²

35
- 0037187110
- N2 reaction
- DOI 10.1021/jp0137165
- MD Halls HB Schlegel 2002 J Phys Chem B 106 1921 1925 10.1021/jp0137165 1:CAS:528:DC%2BD38XnvVGrtA%3D%3D (Pubitemid 35276015)
- (2002) Journal of Physical Chemistry B , vol.106 , Issue.8 , pp. 1921-1925
- Halls, M.D.¹ Schlegel, H.B.²

36
- 27544513071
- N2 reaction
- DOI 10.1021/nl050722u
- MD Halls K Raghavachari 2005 Nano Lett 5 1861 1866 10.1021/nl050722u 1:CAS:528:DC%2BD2MXhtVWht7jM (Pubitemid 41546305)
- (2005) Nano Letters , vol.5 , Issue.10 , pp. 1861-1866
- Halls, M.D.¹ Raghavachari, K.²

37
- 72149108141
- 10.1007/s11426-009-0282-x 1:CAS:528:DC%2BD1MXhsVOmu7bN
- B Xiao JX Zhao YH Ding CC Sun 2009 Sci China B 52 1969 1972 10.1007/s11426-009-0282-x 1:CAS:528:DC%2BD1MXhsVOmu7bN
- (2009) Sci China B , vol.52 , pp. 1969-1972
- Xiao, B.¹ Zhao, J.X.² Ding, Y.H.³ Sun, C.C.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.