Effectof Methyl Groupon Characteristicsof

Author & al./ Mor. J. Chem. 3 N°X (2015) xx-xx

Effectof methyl groupon characteristicsof

R. Author(a)*, S. Author(a),T. Author(b)

(a)Laboratory ofChemistry,XXXUniversityXXX, B.P. XXX, City, Country

(b) Laboratory of Chemistry, XXX University XXX, B.P. XXX, City, Country

*Corresponding author. E-mail:

Received 13 Dec 2013, Revised 24 Dec 2013, Accepted 24 Dec 2013

Abstract

In this work we determined the effect of……………...

Keywords:IntermolecularInteraction– hydrogen bonding; Thermal agitation factors; DFT.

1. Introduction

This led us to undertake a study……………..

Figure 1.

2. Materials and methods

2.1. Experimental section

The compound of XXXX has been synthesized. Experimental technique and apparatus are described elsewhere [5].

2.2. Computational chemistry

The quantum calculations were performed using the Gaussian 03 program [11]. The geometry of the studied compound was evaluated using the DFT level of the three-parameter compound functional of Becke (B3LYP) [12]. The 6-31G* basis set was used for all atoms [13-16]. The geometry structure was optimized under no constraint. The following quantum chemical indices were considered: the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO), ΔEgap= EHOMO - ELUMO, the dipole moment (µ) and total energy (TE).

3.Results and Discussions

3.1. Conformational characteristics of ….

We performed measurements at room temperature on a …………..

Figure 2. probability level.

In Table 1, are presented the agitation factors. …………..

Table 1.Isotropic thermal agitation factors of XXX.

Atoms U11 U22 U33 U23 U13 U12

In a qualitative way, [17].

4. Conclusion

The guidelines and the arrangement of ….

The substitution of the hydrogen atoms ….

The results obtained from the calculations agree well with experimental values.

Acknowledgements-This work has been supported in part by the Morocco-French (CNRST-CNRS)

References

[1] M. Di Braccio, G. Grossi, G. Roma, L. Vargiu, M.Mura, M. Elena Marongiu, Eur.J.Med.Chem., 36 (2001) 935-949.

[2]K. Kiec-Kononowicz, J. Karolak-Wojciechowska, C. E. Müller, B. Schumacher, E. Pekala, E.Szymanska, Eur. J. Med. Chem.,36 (2001) 407-419.

[3] V. Crupi, D. Majolino, M.R. Mondello, P. Migliardo, V. Venuti, J. Pharm. Biomed. Anal., 29 (2002) 1149-1152.

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