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2017 | 132 | 3 | 738-741
Article title

The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

Content
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EN
Abstracts
EN
A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.
Keywords
EN
Year
Volume
132
Issue
3
Pages
738-741
Physical description
Dates
published
2017-09
References
  • [1] G. Casiraghi, F. Zanardi, G. Appendino, G. Rassu, Chem. Rev. 100, 1929 (2000), doi: 10.1021/cr990247i
  • [2] P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964), doi: 10.1103/PhysRev.136.B864
  • [3] R.G. Parr, W. Yang, Density-functional Theory of Atoms and Molecules, Oxford Univ. Press, Oxford 1989
  • [4] W. Koch, M.C. Holthausen, A Chemist's Guide to Density Functional Theory, John Wiley & Sons, New York 2001
  • [5] S. Xavier, S. Periandy, Spectrochim. Acta Part A 149, 216 (2015), doi: 10.1016/j.saa.2015.04.055
  • [6] H. Oturak, N.K. Kınaytürk, G. Şahin, Acta Phys. Pol. A 128, B-417 (2015), doi: 10.12693/APhysPolA.128.B-417
  • [7] N.K. Kınaytürk, H. Oturak, Acta Phys. Pol. A 130, 276 (2016), doi: 10.12693/APhysPolA.130.276
  • [8] M. Nakano, H. Fujita, M. Takahata, K. Yamaguchi, J. Am. Chem. Soc. 124, 9648 (2002), doi: 10.1021/ja0115969
  • [9] D. Sajan, D.H. Joe, V.S. Jayakumar, J. Zaleski, J. Molec. Struct. 785, 43 (2006), doi: 10.1016/j.molstruc.2005.09.041
  • [10] S. Eryılmaz, M. Gül, E. İnkaya, Ö. İdil, N. Ozdemir, J. Molec. Struct. 1122, 219 (2016), doi: 10.1016/j.molstruc.2016.05.081
  • [11] S.J. Lalama, A.F. Garito, Phys. Rev. A 20, 1179 (1979), doi: 10.1103/PhysRevA.20.1179
  • [12] P.N. Prasad, D.J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers, Wiley, New York 1991
  • [13] G.M. Sheldrick, SHELXS-97, Program for the solution of crystal structures, University of Göttingen, 1997
  • [14] L.J. Farrugia, J. Appl. Crystallogr. 32, 837 (1999), doi: 10.1107/S0021889899006020
  • [15] Stoe&Cie, X-RED, Ver. 1.04, Stoe&Cie GmbH, Darmstadt, Germany 2002
  • [16] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Suzerain, M.A. Robb, J.R. Cheeseman Jr., J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 09, Gaussian Inc., Wallingford (CT) 2003 http://gaussian.com/g_prod/g09.htm
  • [17] R. Dennington, T. Keith, J. Millam, GaussView, Ver. 5, Semichem Inc., Shawnee Mission, KS 2009
  • [18] D.A. Klienman, Phys. Rev. 126, 1977 (1962), doi: 10.1103/PhysRev.126.1977
  • [19] S. Ramalingam, M. Karabacak, S. Periandy, N. Puviarasan, D. Tanuja, Spectrochim. Acta Part A 96, 207 (2012), doi: 10.1016/j.saa.2012.03.090
  • [20] A. Esme, S.G. Sağdınç, Acta Phys. Pol. A 130, 1273 (2016), doi: 10.12693/APhysPolA.130.1273
  • [21] Ö. Tamer, A.A. Avcı, Y. Atalay, Acta Phys. Pol. A 126, 679 (2014), doi: 10.12693/APhysPolA.126.679
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv132n3p090kz
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