Density Functional Theory Study on the Chlorinated Benzenes Cations

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (7): 1446.

• Articles • Previous Articles Next Articles

Density Functional Theory Study on the Chlorinated Benzenes Cations

CHENG Jian-Bo^1*, LIU Huai-Cheng¹, LI Wen-Zuo^1*, LI Qing-Zhong¹, YU Jian-Kang^1,2, GONG Bao-An¹, SUN Chia-Chung^1,2

1. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China;
2. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China

Received:2009-10-12 Online:2010-07-10 Published:2010-07-10
Contact: CHENG Jian-Bo. E-mail: jbcheng@ytu.edu.cn; LI Wen-Zuo. E-mail: liwenzuo2004@126.com
Supported by:
国家自然科学基金(批准号: 20473029)、超分子结构与材料国家重点实验室(吉林大学)开放基金(批准号: SKLSSM200713, SKLSSM200909)和烟台大学博士科研基金(批准号: HY05B30, HY05B36)资助.

Abstract

Abstract:

Twelve chlorinated benzenes cations were studied by the B3LYP method in conjunction with the 6-311G(d,p) and 6-311+G(d,p) basis sets. The ground-state geometries of these cations were predicted and the vertical ionization potentials(VIPs) and adiabatic ionization potentials(AIPs) of the corresponding molecules were calculated. The 1,3,5-C₆H₃F₃⁺ and C₆F₆⁺ ions are the Jahn-Teller active species, and they are predicted to have C_2v and D_2h structures, in contrast with the D_3h and D_6h structures of their parent molecules, respectively. Though other ten cations have same symmetry with their respective parent molecules, the geometric parameters of cations are different with the molecules. The B3LYP calculations predict vertical and adiaba-tic ionization potential values of the chlorinated benzene molecules in good agreement with the available experimental values.

Key words: Chlorinated benzenes cation; Geometry; Ionization potential; B3LYP method

TrendMD:

CHENG Jian-Bo*, LIU Huai-Cheng, LI Wen-Zuo*, LI Qing-Zhong, YU Jian-Kang, .... Density Functional Theory Study on the Chlorinated Benzenes Cations[J]. Chem. J. Chinese Universities, 2010, 31(7): 1446.

References

[1]Anderson S. L., Rider D. M., Zare R. N.. Chem. Phys. Lett.[J], 1982, 93: 11—15
[2]Walter K., Scherm K., Boesl U.. J. Phys. Chem.[J], 1991, 95: 1188—1194
[3]Szczepanski J., Personette W., Pellow R., Chandrasekhar T. M., Roser D., Cory M., Zerner M., Vala M.. J. Chem. Phys.[J], 1992, 96: 35—43
[4]Wright T. G., Panov S. I., Miller T.A.. J. Chem. Phys.[J], 1995, 102: 4793—4803
[5]Potts A. W., Edvardsson D., Karlsson L., Holland D. M. P., MacDonald M. A., Hayes M. A., Maripuu R., Siegbahn K., Niessen W.. Chem. Phys.[J], 2000, 254: 385—405
[6]Anand R., Hofstein J. D., LeClaire J. E., Johnson P. M., Cossart-Magos C.. J. Phys. Chem. A[J], 1999, 103: 8927—8934
[7]Lembach G., Brutschy B.. Chem. Phys. Lett.[J], 1997, 273: 421—428
[8]Kwon C. H., Kim H. L., Kim M. S.. J. Chem. Phys.[J], 2002, 116: 10361—10371
[9]Youn Y. Y., Kwon C. H., Choe J. C., Kim M. S.. J. Chem. Phys.[J], 2002, 117: 2538—2545
[10]Asselin P., Gouzerh A., Piuzzi F., Dimicoli I.. Chem. Phys.[J], 1993, 175: 387—398
[11]Asselin P., Piuzzi F., Le Calvé J., Mons M., Dimicoli I.. Chem. Phys.[J], 1994, 181: 271—279
[12]Urbain P., Leyh B., Remacle F., Lorquet A. J., Flammang R., Lorquet J.C.. J. Chem. Phys.[J], 1999, 110: 2911—2921
[13]Rušcic′ B., Klaslnc L., Wolf A., Knop J. V.. J. Phys. Chem.[J], 1981, 85: 1486—1489
[14]Rušcic′ B., Klaslnc L., Wolf A., Knop J. V.. J. Phys. Chem.[J], 1981, 85: 1490—1495
[15]Rušcic′ B., Klaslnc L., Wolf A., Knop J. V.. J. Phys. Chem.[J], 1981, 85: 1495—1497
[16]Maier J. P., Marthaler O.. Chem. Phys.[J], 1978, 32: 419—427
[17]Watanabe K., Nakayama T., Mottl J.. J. Quant. Spectrosc. Radiat. Transfer.[J], 1962, 2: 369—382
[18]Price W. C., Walsh A. D.. Proc. Roy. Soc.[J], 1947, A191: 22—31
[19]Zakrzewski V. G., Ortiz J. V.. J. Mol Struct(Theochem.)[J], 1996, 388: 351—357
[20]Klippenstein S. J.. Int. J. Mass Spectrom. Ion Processes[J], 1997, 167/168: 235—257
[21]Li W. Z., Huang M. B.. Chem. Phys. Lett.[J], 2005, 405: 1—9
[22]Yu S. Y., Huang M. B.. Chem. Phys.[J], 2006, 328: 291—298
[23]Yu S. Y., Huang M. B.. J. Mol Struct(Theochem.)[J], 2007, 822: 48—56
[24]LI Wen-Zuo(李文佐), HUANG Ming-Bao(黄明宝). Acta Phys. Chim. Sin.(物理化学学报), 2004, 20: 21—26
[25]LI Wen-Zuo(李文佐), HUANG Ming-Bao(黄明宝). Acta Chim. Sin.(化学学报), 2004, 62: 883—887
[26]Hohenberg P., Kohn W.. Phys. Rev.[J], 1964, 136: B864—B871
[27]Feller D.. J. Chem. Phys.[J], 1990, 93: 579—589
[28]Becke A. D.. J. Chem. Phys.[J], 1993, 98: 5648—5652
[29]Lee C., Yang W., Parr R. G.. Phys. Rev.[J], 1988, 37: 785—789
[30]Hehre W. J., Radom L., Schleyer P. v. R., Pople J. A.. Ab Initio Molecular Orbital Theory[M], New York: Wiley, 1986
[31]Cederbaum L. S.. J. Phys. B[J], 1975, 8: 290—303
[32]Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery J. A., Vreven T. Jr., Kudin K. N., Burant J. C., et al.. Gaussian 03, Revision B.03[CP], Pittsburgh, PA: Gaussian, Inc., 2003
[33]Martin J. M. L., Francois J. P., Gijbels R.. J. Comput. Chem.[J], 1989, 10: 346—357

Density Functional Theory Study on the Chlorinated Benzenes Cations

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 0

Recommended Articles

Metrics

Comments