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ISSN 2078-5615. ³ . . 2013. 54. . 2. . 377 Visnyk of the Lviv University. Series Chemistry. 2013. Issue 54. Pt. 2. P. 377382 ...

ISSN 2078-5615. ³ . . 2013. 54. . 2. . 377

Visnyk of the Lviv University. Series Chemistry. 2013. Issue 54. Pt. 2. P. 377382

544.18;546.57;547.569

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S-Ag 2,371 2,462 (. . 2).

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. , . , . ISSN 2078-5615. ³ . . 2013. 54. . 2 381 ________________________________

.., .., .. . . .

1.

. .: . , 2008.

2. Ulman A. Formation and structure of self-assembled monolayers // Chem. Rev. 1996.

Vol. 96. N 4. P. 15331554.

3. Johnson S.R., Evans S.D., Mahon S.W. et al. Alkanethiol molecules containing an aromatic moiety self-assembled onto gold clusters // Langmuir. 1997. Vol. 13. P. 5157.

4. Sabatani E., Cohen-Boulakia J., Bruening M. et al. Thioaromatic monolayers on gold:

a new family of self-assembling monolayers // Langmuir. 1993. Vol. 9. P. 29742981.

5. Heister K., Rong H.-T., Buck M. Odd-even effects at the S-metal interface and in the aromatic matrix of biphenyl-substituted alkanethiol self-assembled monolayers // J. Phys. Chem. B. 2001. Vol. 105. P. 68886894.




140 .


6. Jiang C., Elliot J.M., Cardin D.J. et al. An electrochemical study of 4aminothiophenol/Pt nanoparticle multilayers on gold // Langmuir. 2008. Vol. 25.

P. 534541.

7. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecuels. Oxford University, New York, 1989.

8. Jasinski R., Baranski A. Reactivity of (E) -2-aryl-1-cyano-1-nitroethenes in carbo and hetero Diels Alder reactions with cyclopentadiene: A DFT stydy // J. Molecular Structure: THEOCHEM. 2010. Vol. 949. P. 813.

9. .., .., .. .

M.: , 1971.

10. Hehre W.J., Radom L., Schleryer R., Pople J.A. Ab initio molecular orbital thery.

N.Y.: Wiley J. & Sons, Inc., 1986.

11. Atkins P.W., Friedman R.S. Molecular quantum mechanics. Oxford, 1997.

MERCAPTOANILINE MOLECULES AND THEIR SILVER SALTS STRUCTURE

AND ELECTRONIC PROPERTIES

   

The internuclear distances, the heat of formations, the dipole moments, the mercaptoaniline molecules and their silver salts volumes and areas have been calculated by semiempirical quantumchemical method PM6. It was found that the structure of mercaptoaniline molecules is similar. An amino-group and a benzene ring are in one plane. Based on performed calculations it is possible to predict that after the surface modification the mercaptoaniline molecules in the SAM are oriented almost perpendicular to the silver surface. The heat of formation for the process of the silver surface modification was found.

   

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