Ozone addition to C60 and C70 fullerenes: A DFT study

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 2, 2008, Pages 124-130

  Sabirov, D Sh ^a,b   Khursan, S L ^b,c   Bulgakov, R G ^a  

^a INSTITUTE OF PETROCHEMISTRY AND CATALYSIS   (Russian Federation)

^b Science and Education Center of Bashkir People History Ufa University of Science and Technology   (Russian Federation)

^c INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

Author keywords

Density functional theory; Ozone addition; Primary ozonides of C60 and C70

Indexed keywords

AIR POLLUTION;

DENSITY FUNCTIONAL THEORY; OZONE ADDITION; PRIMARY OZONIDES OF C60 AND C70;

OZONE;

CARBON; FULLERENE DERIVATIVE; OZONE; FULLERENE C60; FULLERENE C70; OXYGEN; UNCLASSIFIED DRUG;

ADDITION REACTION; ARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ENTHALPY; PRIORITY JOURNAL; STRUCTURE ANALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; QUANTUM THEORY; THERMODYNAMICS;

FULLERENES; MODELS, CHEMICAL; MODELS, MOLECULAR; OXYGEN; OZONE; QUANTUM THEORY; THERMODYNAMICS;

EID: 52049124241     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.03.006     Document Type: Article

References (23)

1. 2. J. Am. Chem. Soc. 122 (2000) 11473-11479
2. Malhotra H., Kumar Sh., and Satyam A. Ozonolysis of [60]fullerene. J. Chem. Soc., Chem. Commun. (1994) 1339-1340
3. 60 solutions. Russ. Chem. Bull., Int. Ed. 43 (2004) 148-159
4. 70. J. Am. Chem. Soc. 124 (2002) 6317-6323
5. 70 fullerenes. Carbon 40 (2002) 1457-1467
6. 70. Russ. Chem. Bull., Int. Ed. 54 (2005) 2468-2469
7. 60 solutions and chemiluminescence upon their hydrolysis. Russ. Chem. Bull., Int. Ed. 55 (2006) 1372-1379
8. 70O. J. Mol. Struct. (Theochem) 469 (1999) 127-134
9. 60. J. Phys. Chem. A 104 (2000) 1915-1919
10. Antonovskii V.L., and Khursan S.L. Physical Chemistry of Organic Peroxides (2005), Brill Academic, Leiden
11. Bakowies D., and Thiel W. MNDO study of large carbon clusters. J. Am. Chem. Soc. 113 (1991) 3704-3714
12. Jensen F. Introduction to Computational Chemistry (1999), John Wiley & Sons Ltd., Chechester
13. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
14. Laikov D.N. A new class of atomic basis functions for accurate electronic structure calculations of molecules. Chem. Phys. Lett. 416 (2005) 116-120
15. Laikov D.N., and Ustynyuk Yu.A. PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing. Russ. Chem. Bull., Int. Ed. 54 (2005) 820-826
16. Hirsch A. Principles of fullerene reactivity. Topics in Current Chemistry vol. 199 (1999), Springer, Berlin/Heidelberg pp. 2-65
17. Nakamoto K. Infrared and Raman Spectra of Inorganic and Coordination Compounds (1986), John Wiley & Sons Ltd., New York
18. D'yachkov P.N. Quantum-chemical semiempirical and ab initio methods in the theory of fullerenes and nanotubes. Russ. J. Inorg. Chem. 46 (2001) 92-102
19. Krisyuk B.E., Mayorov A.V., and Popov A.A. Reaction of ozone with ethylene: synchronous or asynchronous addition. Khimicheskaya Fizika (Russ. J. Chem. Phys.) 26 (2007) 16-22 (in Russian)
20. Singmaster K.A., and Pimentel C. Spectroscopic detection of ozone-olefin charge-transfer complexes in cryogenic matrices. J. Phys. Chem. 94 (1990) 5226-5229
21. Hoffman R.W. Aufklärung von Reaktionsmechanisme (1976), Georg Thiele Verlag, Stuttgart
22. Razumovskii S.D., and Zaikov G.E. Ozone and its Reactions with Organic Compounds (1984), Elsevier, Amsterdam
23. 60 fullerenes: the effect of temperature on the reaction kinetics. Fullerenes Nanotubes Carbon Nanostruct. 12 (2004) 745-752