A theoretical view on the conformer stabilization of butane

Journal of Organic Chemistry

Volumn 74, Issue 21, 2009, Pages 8384-8387

  Cormanich, Rodrigo A ^a   Freitas, Matheus P ^b  

^a UNIVERSITY OF CAMPINAS   (Brazil)

^b FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ANTI ISOMERS; BOND DISTANCE; CONFORMATIONAL ISOMERISM; HYPERCONJUGATIVE INTERACTIONS; METHYL GROUP; NBO ANALYSIS; ROTATIONAL BARRIERS; SUBSTANTIAL ENERGY;

HYDROCARBONS; ISOMERS; LIQUEFIED PETROLEUM GAS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; STEREOCHEMISTRY; SULFUR COMPOUNDS;

BUTANE;

BUTANE; METHYL GROUP;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATION; CONJUGATION; ENERGY; ISOMERISM; MOLECULAR INTERACTION; MOLECULAR STABILITY; THEORY;

EID: 70350705875     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo901705p     Document Type: Article

References (15)

1. Zheng, J.; Kwak, K.; Xie, J.; Fayer, M. D. Science 2006, 313, 1951.
2. Box, V. G. S.; Box, L. L. J. Mol. Struct. 2003, 649, 117.
3. Ishizuka, R.; Hirata, F. Chem. Phys. Lett. 2006, 420, 135.
4. Travis, K. P.; Searles, D. J. J. Chem. Phys. 2006, 125, 164501.
5. Hafezi, M. J.; Sharif, F. J. Mol. Struct. (THEOCHEM) 2007, 814, 43.
6. Pophristic, V.; Goodman, L. Nature 2001, 411, 565.
7. Bickelhaupt, F. M.; Baerends, E. J. Angew. Chem., Int. Ed. 2003, 42, 4183.
8. Mo, Y.; Gao, J. Acc. Chem. Res. 2007, 40, 113.
9. Liu, S.; Govind, N. J. Phys. Chem. A 2008, 112, 6690.
10. Ribeiro, D. S.; Rittner, R. J. Org. Chem. 2003, 68, 6780.
11. Martins, L. E.; Freitas, M. P. J. Phys. Org. Chem. 2008, 21, 881.
12. Freitas, M. P.; Rittner, R. J. Phys. Chem. A 2007, 111, 7233.
13. Goodman, L.; Gu, H.; Pophristic, V. J. Phys. Chem. A 2005, 109, 1223.
14. Franco, M. L.; Ferreira, D. E. C.; Santos, H. F.; Almeida, W. B. J. Chem. Theory Comput. 2008, 4, 728.
15. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, Version 3.1, included in the Gaussian03 package of programs; Gaussian Inc., Wallingford, CT, 2004.