A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule

Journal of Molecular Modeling

Volumn 17, Issue 5, 2011, Pages 1035-1040

  Zaragoza, Irineo Pedro ^a   Vergara, Jaime ^a   Pérez Manríquez, Liliana ^a   Salcedo, Roberto ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Addition reaction; Density functional theory; Fullerene; Molecular dynamic

Indexed keywords

CARBENE; CH2; FULLERENE; ION; UNCLASSIFIED DRUG;

ADDITION REACTION; ARTICLE; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL;

ELECTRONS; FULLERENES; IONS; METHANE; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; QUANTUM THEORY; THERMODYNAMICS;

EID: 79958178460     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0798-1     Document Type: Article

References (26)

1. N Kojima Y Sugiura M Yamaguchi 2006 Sol Energy Mater Sol Cells 90 3394 3398 10.1016/j.solmat.2006.01.003 1:CAS:528:DC%2BD28XptlalsL4%3D (Pubitemid 44332121)
2. S Margadona K Prassides 2002 J Solid State Chem 168 639 652 10.1006/jssc.2002.9762
3. PM Allemand KC Khemani A Koch F Wudl K Holczer S Donovan G Gruner D Thompson 1991 Science 253 301 10.1126/science.253.5017.301 1:CAS:528: DyaK3MXlt1GhurY%3D
4. S Chopin J Delaunay Cousseau 2005 J Tetrahedron Lett 46 373 376 10.1016/j.tetlet.2004.11.132 1:CAS:528:DC%2BD2cXhtFGmu7nK (Pubitemid 40022876)
5. M Prato QC Li F Wudl V Lucchini 1993 J Am Chem Soc 115 1148 1150 10.1021/ja00056a049 1:CAS:528:DyaK3sXhvFWms7k%3D
6. AB Smith III RM Strongin L Brard JT Furst WJ Romanow KG Owen RC King 1993 J Am Chem Soc 115 5829 5830 10.1021/ja00066a063 1:CAS:528:DyaK3sXlsF2rsbs%3D
7. T Suzuki C Li KC Khemani F Wudl 1992 J Am Chem Soc 114 7301 7302 10.1021/ja00044a055 1:CAS:528:DyaK38XlsFSltLg%3D
8. T Shi QC Li F Wudl 1992 J Am Chem Soc 114 10652 10657 10.1021/ja00052a083
9. SR Wilson N Kaprinidis Y Wu D Schuster 1993 J Am Chem Soc 115 8495 8496 10.1021/ja00071a088 1:CAS:528:DyaK3sXmtVarsL0%3D
10. T Suzuki Q Li KC Khemani F Wudl O Almarsson 1992 J Am Chem Soc 114 7300 7301 10.1021/ja00044a054 1:CAS:528:DyaK38XltlSru7Y%3D
11. M Prato V Lucchini M Maggini E Stimpfl G Scorrano M Eiermann T Suzuki F Wudl 1993 J Am Chem Soc 115 8479 8480 10.1021/ja00071a080 1:CAS:528:DyaK2cXotlWk
12. M Prato T Suzuki F Wudl V Lucchini M Maggini E Stimpfl G Scorrano M Eiermann 1993 J Am Chem Soc 115 7876 7877 10.1021/ja00070a043 1:CAS:528:DyaK3sXmt1Gnu7k%3D
13. F Dierderich C Thilgen 1996 Science 271 317 323 10.1126/science.271.5247. 317
14. RC Haddon 1993 Science 261 1545 1550 10.1126/science.261.5128.1545 1:CAS:528:DyaK3sXmtlChsLc%3D
15. A Curioni P Gianozzi J Hutter W Andreoni 1995 J Phys Chem 99 4008 40147 10.1021/j100012a022 1:CAS:528:DyaK2MXktleltbs%3D
16. P Geerlings F De Pro W Langenaeker 2003 Chem Rev 103 1793 1873 10.1021/cr990029p 1:CAS:528:DC%2BD3sXivFGgu7g%3D
17. Bylaska EJ, de Jong WA, Kowalski K, Straatsma TP, Valiev M, Wang D, Apra E, Windus TL, Hirata S, Hackler MT, Zhao Y, Fan PD, Harrison RJ, Dupuis M, Smith DMA, Nieplocha J, Tipparaju V, Krishnan M, Auer AA, Nooijen M, Brown E, Cisneros G, Fann GI, Fruchtl H, Garza J, Hirao K, Kendall R, Nichols JA, Tsemekhman K, Wolinski K, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dyall K, Elwood D, Glendening E, Gutowski M, Hess A, Jaffe J, Johnson B, Ju J, Kobayashi R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nakajima T, Niu S, Pollack L, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, van Lenthe J, Wong A, Zhang Z (2006) NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.0. Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA
18. AD Becke 1988 Phys Rev A 38 3098 3100 10.1103/PhysRevA.38.3098 1:CAS:528:DyaL1cXmtlOhsLo%3D
19. JP Perdew Y Wang 1992 Phys Rev B 45 13244 13249 10.1103/PhysRevB.45.13244
20. C Lee W Yang RG Parr 1988 Phys Rev B 37 785 789 10.1103/PhysRevB.37.785 1:CAS:528:DyaL1cXktFWrtbw%3D
21. YH Hu E Ruckentein 2004 Chem Phys Lett 399 503 505 10.1016/j.cplett.2004. 10.038 1:CAS:528:DC%2BD2cXhtVShsrvJ (Pubitemid 40017563)
22. IP Zaragoza R Santamaria 2002 Mol Phys 100 3139 3145 10.1080/ 00268970210139886 1:CAS:528:DC%2BD38XnsFGqsrs%3D (Pubitemid 35446145)
23. IP Zaragoza LA Garcia-Serrano R Santamaria 2005 J Phys Chem B 109 705 710 10.1021/jp0476491 1:CAS:528:DC%2BD2cXhtFCiurjP (Pubitemid 40183556)
24. IP Zaragoza R Salcedo J Vergara 2009 J Mol Model 15 447 451 10.1007/s00894-008-0429-2 1:CAS:528:DC%2BC3cXlslGit7c%3D
25. IP Zaragoza R Santamaria R Salcedo 2009 J Mol Catal A Chem 307 64 70 10.1016/j.molcata.2009.03.011 1:CAS:528:DC%2BD1MXmvF2hsbo%3D
26. Martínez, JI, Moncada JL, Larenas JM, J Mol Model. doi: 10.1007/s00894-009-0638-3