Isomerization of stilbene using enforced geometry optimization

Journal of Computational Chemistry

Volumn 32, Issue 1, 2011, Pages 43-53

  Baker, Jon ^a   Wolinski, Krzysztof ^a,b  

^a Parallel Quantum Solutions   (United States)

^b MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

Author keywords

enforced geometry optimization; isomerization; stilbene; transition state search

Indexed keywords

AVERAGE DEVIATION; CARBON ATOMS; CIS-STILBENE; DIHYDROPHENANTHRENE; EXTERNAL FORCE; GEOMETRY OPTIMIZATION; INITIAL GUESS; METASTABLE ISOMERS; QUANTUM CHEMICAL MODELS; STARTING MATERIALS; STILBENE; STRUCTURAL ISOMERS; TRANS-STILBENE; TRANSITION STATE; VIBRATIONAL ANALYSIS; VIBRATIONAL FUNDAMENTALS;

COMPUTATIONAL GEOMETRY; ISOMERIZATION; OPTIMIZATION; PHOTOCHEMICAL REACTIONS; QUANTUM CHEMISTRY; STEREOCHEMISTRY;

ISOMERS;

EID: 78649560912     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21597     Document Type: Article

References (34)

1. Jang, M. S.;Cai, E. N.;Udeani, G. O., Science 1997, 275, 218.
2. Samsonova, L. G.;Kopylova, T. N.;Svetlichnaya, N. N.;Andrienko, O. S., High Ener Chem 2002, 36, 276.
3. Kwasniewski, S. P.;Claes, L.;FranÃ?ois, J. P.;Deleuze, M. S., J Chem Phys 2003, 118, 7823.
4. Chen, P. C.;Chieh, Y. C., J Mol Struct (Theochem) 2003, 624, 191.
5. Choi, C. H.;Kertesz, M., J Phys Chem A 1997, 101, 3823.
6. Lhost, O.;Brédas, J. L., J Chem Phys 1992, 96, 5279.
7. (a), Spangler, L. H.;van Zee, R.;Zwier, T. S., J Phys Chem 1987, 91, 2782
8. (b), Spangler, L. H.;van Zee, R.;Blankespoor, S. C.;Zwier, T. S., J Phys Chem 1987, 91, 6077.
9. Champagne, B. B.;Pfanstiel, J. F.;Plusquellic, D. F.;Pratt, D. W.;van Herpen, W. M.;Meerts, W. L., J Phys Chem 1990, 94, 6.
10. Traetteberg, M.;Frantsen, E. B., J Mol Struct 1975, 26, 69.
11. Eliel, E.;Engelsman, J. J., J Chem Educ 1996, 73, 903.
12. Petek, H.;Yoshihara, K.;Fujiwara, Y.;Lin, Z.;Penn, J. H.;Frederick, J. H., J Phys Chem 1990, 94, 7539.
13. Saltiel, J.;Ganapathy, S.;Werking, C., J Phys Chem 1987, 91, 2755.
14. Muszkat, K. A.;Eisenstein, M.;Fischer, E.;Wagner, A.;Ittah, Y.;Lüttke, W., J Am Chem Soc 1997, 119, 9351.
15. Wolinski, K.;Baker, J., Mol Phys, in press.
16. Wolinski, K.;Baker, J., Mol Phys 2009, 107, 2403.
17. (a), Hohenberg, P.;Kohn, W., Phys Rev B 1964, 136, 864
18. (b), Kohn, W.;Sham, L., Phys Rev A 1965, 140, 1133.
19. (a), Becke, A. D., J Chem Phys 1993, 98, 5648
20. (b), Hertwig, R. H.;Koch, W., Chem Phys Lett 1997, 268, 345.
21. Ditchfield, R.;Hehre, W. J.;Pople, J. A., J Chem Phys 1971, 54, 724.
22. PQS version 4.0, beta, Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703. Email: sales@pqs-chem.com. URL
23. Baker, J., J Comput Chem 1986, 7, 385.
24. Bofill, J. M., J Comput Chem 1994, 15, 1.
25. Baker, J.;Wolinski, K., submitted.
26. Baker, J.;Jarzecki, A. A.;Pulay, P., J Phys Chem A 1998, 102, 1412.
27. Arenas, J. F.;TocÃ?n, I. L.;Otero, J. C.;Marcos, J. I., J Phys Chem 1995, 99, 11392.
28. Watanabe, H.;Okamoto, Y.;Furuya, K.;Sakamoto, A.;Tasumi, M., J Phys Chem A 2002, 106, 3318.
29. Baker, J.;Pulay, P., J Comput Chem 1998, 19, 1187.
30. Baker, J., J Mol Struct (Theochem) 2008, 865, 49.
31. MeiÄ?, Z.;BaronoviÄ?, B.;Å?kare, D., J Mol Struct 1986, 141, 375.
32. Pecile, C.;Lunelli, B., Can J Chem 1969, 47, 243.
33. Rodier, J.-M.;Ci, X.;Myers, A. B., Chem Phys Lett 1991, 183, 55.
34. Zhou, X.;Liu, R., Chem Phys Lett 1992, 191, 477.