1. J. Jusélius, D. Sundholm, Phys. Chem. Chem. Phys. 2 (10) (2000) 2145–2151.
2. Yung Hyun Kim, Jaeyoung Hwang, Jung Ik Son, Yoon-Bo Shim, 160 (2010) 413–418.
3. Hakan Can Soyleyici, Metin Ak, Yüksel Şahin, Dilek Odacı Demikol, Suna Timur, Chemistry and Physics 142 (2013) 303-310.
4. Amitesh Maiti, Alexei Svizhenko, M.P. Anantram, Phys. Rev. Lett. 88 (2002) 1268051.
5. Danhong Zhou, Ding Ma, Yan Wang, Xianchun Liu, Xinhe Bao, Chem. Phys. Lett. 373 (2003) 46-51.
6. J. Leconte, A. Markovits, M.K. Skalli, C. Minot, A. Belmajdoub, Surf. Sci. 497 (2002) 194-204.
7. Jian-guo Wang, Chang-jun Liu, Zhiping Fang, Yue Liu, Zhongqi Han, J. Phys. Chem. B 108 (2004) 1653-1659.
8. Gaussian 03W, Gaussian Inc.: Wallingford, 2004.
9. H.B. Schlegel, J. Comput. Chem. 3 (1982) 214-218.
10. M.H. Jamroz, Vibrational Enegy Distribution Analysis, VEDA 4 Computer Program, Poland, 2004.
11. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, TCI, University of Wisconsin, Madison, 1998.
12. R. Ditchfield, J. Chem. Phys. 56 (1972) 5688-5691.
13. K. Wolinski, J.F. Hinton, P. Pulay, J. Am. Chem. Soc. 112 (1990) 8251-8260.
14. D. Michalska, R. Wysokinski Chem. Phys. Lett. 403 (2005) 211-217.
15. S. Shen, G.A. Guirgis, J.R. Durig, Struct. Chem. 12 (2001) 33-43.
16. A. Frisch, A.B. Nielson, A.J. Holder, GAUSSVIEW User Manual, Gaussian Inc, Pittsburgh, PA, 2000.
17. Li Xiao-Hong, Liu Xiang-Ru, Zhang Xian-Zhou, Comp. Theo. Chem. 969 (2011) 27–34
18. A. Dolmella, S. Gatto, E. Girardi, G. Bandoli, J. Mol. Struct. 513 (1999) 177-199.
19. S. Kikionis, V. Mckee, J. Markopoulos, O. Igglessi-Markopoulou, Tetrahedron 64 (2008) 5454-5458.
20. O.R. Pons, L.S. Andrés, D. Burget, P. Jacques, J. Photochem. Photobiol. A Chem. 179 (2006) 298–304.
21. H.S. Chen, Z.M. Li, X.P. Yang, H.G. Wang, X.K. Yao, Chin. Struct. J. Chem. 19 (2000) 317–325.
22. J.J. Nie, D.J. Xu, Chin. Struct. J. Chem. 21 (2002) 165–167.
23. J. Coates, in: R.A. Meyers (Ed.), Interpretation of Infrared Spectra: A Practical Approach, John Wiley and Sons Ltd., Chichester, 2000.
24. J.S. Kwiatkowski, J. Leszczynski, I. Teca, J. Mol. Struct. 436-437 (1997) 451-480.
Molecular Structure, Vibrational Spectra and First Order Hyperpolarizability
and DFT Approach OF4-(2, 5-Di-2-Thienyl-1h-Pyrrol-1-Yl) Benzoic Acid
s
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Emperor International Journal of Finance and Management
Research
25. B. Bak, D. Christensen, L. Hansen-Nygaard, J. Rastrup-Andersen, J. Mol. Spectrosc. 7 (1961) 58-63.
26. T. Kupka, R. Wrzalik, G. Pasterna, K. Pasterny, J. Mol. Struct. 616 (2002) 17–32.
27. G. Varsanyi, Vibrational Spectra of Benzene Derivatives, Academic Press, New York, 1969.
28. A. Fu, D. Du, Z. Zhou, Spectrochim. Acta 59 (2003) 245–253.
29. R. Ditchfield, Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility, 56 (1972) 5688-5691.
30. H.O. Kalinowski, S. Brawn, Carbon13 NMR Spectroscopy, John Wiley and Sons, Chichester, 1988.
31. K. Pinlajer, E. Kleinpeter (Eds.) carbon13 chemical shifts in structure and Spectrochemical analysis VCH publishers, Deerfield Beach, 1994.
32. M. Sarafran, A. Komasa, E.B. Adamska, J. Mol. Struc. (Theochem.) 827 (2007) 101.
33. H.W. Thomson, P. Torkington, J. Chem. Soc. 171 (1945) 640-645.
34. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, F. Weinhold, NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, 2001.
35. C. James, A. AmalRaj, R. Reghunathan, I.H. Joe, V.S. JayaKumar, J. Raman
Spectrosc. 37 (2007) 1381-1392.
36. L.J. Na, C.Z. Rang, Y.S. Fang, J. Zhejiang Univ. Sci. 6B (2005) 584-589.
37. R.G. Pearson, J. Org. Chem. 54 (1989) 1423-1430.
38. J.I. Aihara, Phys. Chem. Chem. Phys. 2 (2000) 3121-3125.
39. X. Liu, T.G. Schmalz, D.J. Klein, Chem. Phys. Lett. 188 (1992) 550-554.
40. M.D. Diener, J.M. Alford, Nature (London) 393 (1998) 668-671.
41. R.G. Pearson, Proc. Natl. Acad. Sci. USA 83 (1986) 8440-8441.
42. R.G. Pearson, J. Am. Chem. Soc. 110 (1988) 2092-2097.
43. E. Scrocco, J. Tomasi, Adv. Quant. Chem. (1979) 11–115.