Potential Energy Surface (PES) scan of gas-phase L-proline

• Autorzy: El Guerdaoui A. , El Kahoui Y. , Bourjila M. , Tijar R. , El Gridani A.
• Języki publikacji: EN

Abstrakty

EN

We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of the rigidity of the L-proline structure and the puckering of its pyrrolidine ring.

Słowa kluczowe

EN

ab initio calculations; L-proline; density functional theory; potential energy surface

• Wydawca: Przedsiębiorstwo Wydawnictw Naukowych "DARWIN"
• Czasopismo: International Letters of Chemistry, Physics and Astronomy
• Rocznik: 2014
• Tom: Vol. 19, iss. 1
• Strony: 26--34
• Opis fizyczny: Bibliogr. 35 poz., wz.

Twórcy

autor

El Guerdaoui A.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

El Kahoui Y.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

Bourjila M.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

Tijar R.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

autor

El Gridani A.

• Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Ibn Zohr University, Agadir, Morocco

Bibliografia

• [1]L. C. Snoek. E. G. Robertson, R. T. Kroemer, J. R Simons, Chem. Phys. Lett. 321 (2000) 49.
• [2] Z. Huang, W. Yu, Z. J. Lin, THEOCHEM. 758 (2006) 195.
• [3] (a) K. T. Lee, J. Sung, W. J. Lee, S. K. Kim, Y. D. Park, Chem. Phys. Lett. 368 (2003) 262; (b) Y. Lee, J. Jung, B. Kim, P. Butz, L. C. Snoek, R. T.Kroemer, J. P. Simons, J. Phys. Chem A. 108 (2004) 69.
• [4] S. K. Burley, G. A. Petsko, J.Am. Chem. Soc. 108 (1986) 7995.
• [5] F. A. Momany, R. F. McGuire, A.W. Burgess, H. A. Scheraga, J. Phys. Chem. 79 (1975) 2361.
• [6] D. F. DeTar, N. P. Luthra, J. Am. Chem. Soc. 99 (1977) 1232.
• [7] V. Madison, Biopolymers. 6 (1977) 2671
• [8] G. Nemethy, K. D. Gibson, K. A. Palmer, C. N. Yoon, G. Paterlini, A. Zagari, S. Rumsey, H. A. Scheraga, J. Phys. Chem. 96 (1992) 6472.
• [9] Y. K. Kang, J. Phys. Chem. 100 (1996) 11589.
• [10] Y. K. Kang, J. S. Jhon, S. J. Han, J. Peptide. Res. 53 (1999) 30.
• [11]Y. K. Kang and H.S. Park, J. Mol. Struct. 593 (2002) 55.
• [12] A. M. Sapse, Molecular orbital calculations for Amino Acids and Peptide, Birkhauser, Boston, 2000, p. 63-72.
• [13] R. L. Kayushina, B. K. Vainstein, Sov. Phys. Crystallogr. 10 (1966 )698.
• [14] R. Balasubramanian, A. V. Lakshminarayanan, M. N. Sabesan, G. Tegoni, K. Venkatesan, G. N. Ramachandran, Int. J. Pept. Protein Res. 3(1971) 25.
• [15] D. F. DeTar, N. P. Luthra, J. Am. Chem. Soc. 99 (1977) 1232
• [16] C. A. G. Haasnoot, F. A. A. M. De Leeuw, H. P. M. De Leeuw, C. Altona, Biopolymers. 20(1981) 1211.
• [17] I. D. Reva, S. G. Stepanian, A. M. Plokhotnichenko, E. D. Radchenko, G. G. Sheina, Yu. P. Blagoi, J. Mol. Struct. 318 (1994) 1.
• [18] A. W. Herlinger, T. V. Long II, J. Am. Chem. Soc. 92 (1970 )6481.
• [19] M. Ramek, A. M. Kelterer, S. Nikolic, Int. J. Quantum. Chem. 65 (1997) 1033.
• [20] D. Cabrol, H. Brock, D. Yasilescu, Int. J. Quantum. Chem. 6 (1979 )365.
• [21] A. M. Sapse, L. Mallah-Levy, S. B. Daniels, B. W. Erickson, J. Am. Chem. Soc. 109 (1987) 3526.
• [22] A. G. Csaszar, A. Perczel, Progr. Biophys. Mol. Biol. 71 (1999) 243.
• [23] P. Tarakeshwar, S. Manogaran, J. Mol. Struci. 365 (1996) 167.
• [24] S. G. Stepanian, I. D. Reva, E. D. Radchenko, L. Adamowicz, J. Phys. Chem. A. 105 (2001) 10664.
• [25] A. D. Becke, Phys. Rev. B. 38 (1988) 3098.
• [26] C. Lee, W. Yang, R. G. Parr. Phys. Rev. B. 37 (1988) 785.
• [27] S. G. Stepanian, I. D. Reva, E. D. Radchenko, L. Adamowicz, J. Phys. Chem. A. 102 (1998) 1041.
• [28] S.G. Stepanian, I.D. Reva, E.D. Radchenko, L. Adamowicz, J. Phys. Chem. A 102 (1998) 4623.
• [29] S. G. Stepanian, I. D. Reva, E. D. Radchenko, L. Adamowicz. J. Phys.Chem. A 103 (1999) 4404.
• [30] 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. Fu- kuda, 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, J. M. 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, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, "Gaussian 09," Revision A.l, Gaussian, Inc., Wallingford, 2009.
• [31] P. C. Hariharan, J. A, Theor. Chim. Acta. 28 (1973) 213.
• [32] T. Clark, J. Chandrasekhar, G. W. Spitznagel, P.Von Rague Schleyer, J. Comput. Chem. 4 (1983) 294.
• [33] T. Marino, N. Russo, E. Tocci, M. Toscano, International Journal of Quantum Chemistry 84 (2001) 2.
• [34] A.M. Sapse, L. Mallah-Levy, S. B. Daniels, B. W. Erickson, J. Am. Chem. Soc. 109 (1987) 3526.
• [35] M. J. Frisch, J. A. Popie, J. E. Del Bene, J. Phys. Chem. 89 (1985) 3664.