Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Computational and Theoretical Chemistry

Volumn 966, Issue 1-3, 2011, Pages 38-43

  Al Muhtaseb, Ala'a H ^a   Altarawneh, Mohammednoor ^a  

^a AL HUSSEIN BIN TALAL UNIVERSITY   (Jordan)

Author keywords

Chlorinated acetophenone isomers; Density functional theory (DFT); Enthalpies of formation; Solvation energies; Thermochemical parameters

Indexed keywords

EID: 84855165927     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.02.009     Document Type: Article

References (24)

1. Z. Wang, Z. Zhai, L. Wang, J. Mol. Struct (Theochem) 725 (2005) 55.
2. L. Wang, D. Heard, M.J. Pilling, P. Seakins, J. Phys. Chem. A 112 (2008) 1832.
3. L. Zhu, J.W. Bozzelli, J. Phys. Chem. Ref. Data 32 (2003) 1713.
4. M. Altarawneh, B.Z. Dlugogorski, E.M. Kennedy, J.C. Mackie, Prog. Energy Combust. Sci. 35 (2009) 245.
5. M. Onda, Y. Kohama, K. Suga, I. Yamaguchi, J. Mol. Struct 442 (1998) 19.
6. Y. Wang, H. He, W. Fang, J. Mol. Struct. (Theochem) 634 (2003) 281.
7. M. Sittig, Pharmaceutical Manufacturing Encyclopedia, vol. 39, Noyes Publications, Westwood, NJ, 1988.
8. P.M. Lemieux, C.C. Lutes, D.A. Santoianni, Prog. Energy Combust. Sci. 30 (2004) 1.
9. C. Lee, G.L. Huffman, Y.L. Mao, J. Haz. Mat. 50 (1996) 199.
10. P. Holland, R.G. White, J. Dermatol. 86 (1972) 150.
11. N.S. Penneys, R.M. Israel, S.M. Indgin, J. Med. 281 (1969) 413.
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N.J. Millam, M. Klene, J.E. Knox, 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, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
13. A.D. Becke, J. Chem. Phys. 104 (1996) 1040.
14. J.A. Montgomery, J.W. Ochterski, G.A.J. Petersson, Chem. Phys. 112 (2000) 6532.
15. L.A. Curtiss, P.C. Redfern, K. Raghavachari, J. Chem. Phys. 126 (2007) 084108.
16. G. Scalmani, M.J. Frisch, J. Chem. Phys. 132 (2010) 114110.
17. D.M. York, M. Karplus, J. Phys. Chem. A 103 (1999) 11060.
18. A. Rodri{dotless}guez, F.A. Giannini, H.A. Baldoni, L.N. Santagata, M.A. Zamora, S. Zacchino, C.P. Sosa, R.D. Enriz, I.G. Csizmadia, J. Mol. Struct. (Theochem) 463 (1999) 271.
19. Y. Miyahara, T. Inazu, J. Mol. Struct. (Theochem) 364 (1996) 131.
20. A. Haloui, Y. Arfaoui, J. Mol. Struct. (Theochem) 950 (2010) 13.
21. H.Y. Afeefy, J.F. Liebman, S.E. Stein, Neutral thermochemical data. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69, in; Linstrom, P.J., Mallard, W.G., (Eds.), National Institute of Standards and Technology, Gaithersburg MD, 2005; http://www.webbook.nist.gov.
22. M.A.V. Ribeiro da Silva, L.M.P.F. Amaral, J. Chem. Thermodyn. 42 (2010) 1473.
23. M.A.V. Ribeiro da Silva, L.M.P.F. Amaral, J. Chem. Thermodyn 43 (2011) 255.
24. A. Tang, L. Wang, R. Zhou, J. Mol. Struct. (Theochem) 960 (2010) 31.