DFT study of the pentene radical cations: Molecular and hyperfine structures

Acta Physico - Chimica Sinica

Volumn 18, Issue 12, 2002, Pages 1081-1086

  Yan Ying, Zhao ^a   Ya Jun, Liu ^a   Shi Jun, Zheng ^a   Ming Bao, Huang ^b   Ling Peng, Meng ^a  

^a HEBEI NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

DFT B3LYP; Hyperfine structures; Pentene radical cations

Indexed keywords

ALKENE DERIVATIVE; CATION;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CALCULATION; CONFORMATION; FREQUENCY ANALYSIS; GEOMETRY; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS; THEORY;

EID: 0036935569     PISSN: 10006818     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (16)

1. Lunell S, Eriksson L A, Huang M B. J. Mol. Struct. (Theochem.), 1991, 230: 263, and references therein
2. Fujisawa J, Shato S, Shimokoshi K, Shida T. J. Phys. Chem., 1985, 89: 5481
3. Huang M B, Lunell S. J. Mol. Struct. (Theochem.), 1990, 205: 317
4. Lunell S, Eriksson L A, Worstbrock L. J. Am. Chem. Soc., 1991, 113(20): 7508
5. Eriksson L A, Lunell S, Boyd R J. J. Am. Chem. Soc., 1993, 115(15): 6896
6. Eriksson L A, Malkin V G, Malkina O L, Salahub D R. J. Chem. Phys., 1993, 99: 9756
7. Liu Y J, Huang M B. J. Mol. Struct. (Theochem.), 2001, 536(2): 133
8. Lunell S, Huang M B. Chem. Phys. Lett., 1990, 168(1): 63
9. Liu YJ, Huang MB, Zheng SJ. Acta Chimical Sinica, 2002, 60(2): 267 (Huaxue Xuebao), 2002, 60(2): 267]
10. Becke A D. J. Chem. Phys., 1993, 98: 5648
11. Lee C, Yang R, Parr R G. Phys. Rev., 1988, B37: 785
12. Hehre W J, Schleyer P v R, Pople J A, Ab Initio Molecular Orbital Theory, New York: Wiley, 1986
13. Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 94W, Revision E 1. Pittsburgh, PA: Gaussian, Inc., 1995
14. Huang M B, Wang Z X. J. Chem. Phys., 1998, 109: 8953
15. Bach R D, Wolber G J, Pross A. Isr. J. Chem., 1983, 97: 23
16. Sjöquist L M, Shiotani, Lund A. Chem. Phys., 1990, 141(3): 417