Ethynyl Substitution Effect on the Electronic Excitation Spectra of Aniline

doi:10.1007/s40242-016-5355-8

Chemical Research in Chinese Universities ›› 2016, Vol. 32 ›› Issue (2): 268-271.doi: 10.1007/s40242-016-5355-8

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Ethynyl Substitution Effect on the Electronic Excitation Spectra of Aniline

WANG Yang, ZHAO Zengxia, ZHANG Hongxing

International Joint Research Laboratory of Nano-micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2015-09-14 Revised:2015-09-28 Online:2016-04-01 Published:2015-12-20
Contact: Zengxia, ZHANG Hongxing E-mail:zhanghx@jlu.edu.cn;zhaozx@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.21173096) and the National Basic Research Program of China(No. 2013CB83480).

Abstract

Abstract:

We made an extended study on the structure and properties of the low-lying electronic states of ethynyl substituted aniline and their cations. We performed these calculations using density functional theory method(B3LYP and CAM-B3LYP DFT) and the complete active space self-consistent field(CASSCF) approach in connection with the aug-cc-pVZ Dunning's basis sets and concerted ANO-L-VDZP basis sets. Our results included their equilibrium geometries, the vertical excitation spectra and the vertical and adiabatic ionization energies. The effect of ethynyl substitution on the electronic structure and the spectroscopy of aniline was probed.

Key words: Electronic excited state, Vibrational spectrum, Complete active space self-consistent field(CASSCF)

WANG Yang, ZHAO Zengxia, ZHANG Hongxing. Ethynyl Substitution Effect on the Electronic Excitation Spectra of Aniline[J]. Chemical Research in Chinese Universities, 2016, 32(2): 268-271.

References

[1] King G. A., Oliver T. A. A., Ashfold M. N. R., J. Chem. Phys., 2010, 132, 214307
[2] Schultz T., Samoylova E., Radloff W., Hertel I. V., Sobolewski A. L., Domcke W., Science, 2004, 306, 1765
[3] Gómez I., Reguero M., Boggio-Pasqua M., Robb M. A., J. Am. Chem. Soc., 2005, 127, 7119
[4] Sudholt W., Sobolewski A. L., Domcke W., Chem. Phys., 1999, 240, 9
[5] Grabowski Z. R., Rotkiewicz K., Rettig W., Chem. Rev., 2003, 103, 3899
[6] Lister D. G., Tyler J. K., Høg J. H., Larsen N. W., J. Mol. Struct., 1974, 23, 253
[7] Bacon A. R., Hollas J. M., Faraday. Discuss. Chem. Soc., 1988, 86, 129
[8] Sinclair W. E., Pratt D. W., J. Chem. Phys., 1996, 105, 7942
[9] Yeh J. H., Shen T. L., Nocera D. G., Leroi G. E., Suzuka I., Ozawa H., Namuta Y., J. Phys. Chem., 1996, 100, 4385
[10] Spoerel U., Stahl W., J. Mol. Spectrosc., 1998, 190, 278
[11] Ebata T., Minejima C., Mikami N., J. Phys. Chem. A, 2002, 106, 11070
[12] Tseng C. M., Dyakov Y. A., Huang C. L., Mebel A. M., Lin S. H., Lee Y. T., Ni C. K., J. Am. Chem. Soc., 2004, 126, 8760
[13] Bludský O., Šponer J., Leszczynski J., Špirko V., Hobza P., J. Chem. Phys., 1996, 105, 11042
[14] López-Tocón I., Della Valle R. G., Becucci M., Castellucci E., Otero J. C., Chem. Phys. Lett., 2000, 327, 45
[15] Honda Y., Hada M., Ehara M., Nakatsuji H., J. Chem. Phys., 2002, 117, 2045
[16] Wojciechowski P. M., Zierkiewicz W., Michalska D., Hobza P., J. Chem. Phys., 2003, 118, 10900
[17] Su Y. J., Tzeng W. B., Chem. Phys. Lett., 2012, 543, 19
[18] Becke A. D., J. Chem. Phys., 1993, 98, 5648
[19] Stephens P. J., Devlin F. J., Chabalowski C. F., Frisch M. J., J. Phys. Chem., 1994, 98, 11623
[20] Yanai T., Tew D. P., Handy N. C., Chem. Phys. Lett., 2004, 393, 51
[21] Dunning T. H., J. Chem. Phys., 1989, 90, 1007
[22] Woon D. E., Dunning T. H., J. Chem. Phys., 1993, 98, 1358
[23] Tozer D. J., Handy N. C., J. Chem. Phys., 1998, 109, 10180
[24] Tozer D. J., Amos R. D., Handy N. C., Roos B. O., Serrano-Andres L., Mol. Phys., 1999, 97, 859
[25] Roos B. O., Advances in Chemical Physics, John Wiley & Sons, Inc., Hoboken, NJ, 1987, 399
[26] Andersson K., Malmqvist P. N. M., Roos B. O., J. Chem. Phys., 1992, 96, 1218
[27] Forsberg N., Malmqvist P. N. M., Chem. Phys. Lett., 1997, 274, 196
[28] Ghigo G., Roos B. O., Malmqvist P. N. M., Chem. Phys. Lett., 2004, 396, 142
[29] Widmark P. O., Malmqvist P. A., Roos B. O., Theor. Chim. Acta, 1990, 77, 291
[30] Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Mennucci B., Petersson G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmaylov A. F., Bloino J., Zheng G., Sonnenberg J. L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J. A. Jr., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E., Kudin K. N., Staroverov V. N., Keith T., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Rega N., Millam J. M., Klene M., Knox J. E., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P., Dannenberg J. J., Dapprich S., Daniels A. D., Farkas O., Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J., Gaussian 09, Revision B.01, Gaussian Inc., Wallingford CT, 2010
[31] Zheng K., Yuan X., Goswami N., Zhang Q., Xie J., RSC Adv., 2014, 4, 60581
[32] Aquilante F., Pedersen T. B., Veryazov V., Lindh R., Wiley Interdiscip. Rev. Comput. Mol. Sci., 2013, 3, 143
[33] Roberts G. M., Williams C. A., Young J. D., Ullrich S., Paterson M. J., Stavros V. G., J. Am. Chem. Soc., 2012, 134, 12578

Ethynyl Substitution Effect on the Electronic Excitation Spectra of Aniline

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