Abstract
The possibility of predicting the effectiveness of wetting agents to increase the oleophilicity of surfaces of copper phthalocyanine is considered. The proposed way of predicting is based on calculating certain reactivity descriptors (charges on atoms, energy and localization of boundary orbitals, molecular electrostatic potential, absolute hardness (according to Pearson), and the index of electrophilicity) of phthalocyanine copper and surface-active substances intended for use as wetting agents. It is shown that the agents’ energies of interaction and orientation of their molecules on surfaces of the pigment can be considered criteria of their effectiveness. The localization of the predicted and calculated active sorption centers is verified via quantum-chemical modeling using the density functional theory.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
A. A. Degtyarev, A. V. Trishina, and A. G. Tarakanov, Butler. Comm. 55 (7), 22 (2018).
R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983).https://doi.org/10.1021/ja00364a005
P. K. Chattaraj, U. Sarkar, and D. R. Roy, J. Chem. Rev. 106, 2065 (2006).https://doi.org/10.1021/cr040109f
C. Brown, J. Chem. Soc. A, 2488 (1968).https://doi.org/10.1039/j19680002488
C. Defeyt, P. Venabeele, and B. Gilbert, et al., J. Raman Spectrosc. 43, 1772 (2012). https://doi.org/10.1002/jrs.4125
P. Kaur, R. Sachdeva, S. Singh, and G. S. S. Saini, AIP Conf. Proc. 1728, 020281 (2016). https://doi.org/10.1063/1.4946332
H. Vazquez, P. Jelinek, M. Brandbyge, et al., Appl. Phys. A 95, 257 (2009). https://doi.org/10.1007/s00339-008-5022-0
T. V. Basova, V. G. Kiselev, B.-E. Schuster, et al., J. Raman Spectrosc. 40, 2080 (2009). https://doi.org/10.1002/jrs.2375
D. Stradi, C. Diaz, and M. Alcami, Theor. Chem. Acc. 128, 497 (2011).https://doi.org/10.1007/s00214-010-0852-1
A. A. Doroshenko, I. V. Nechaev, and A. V. Vvedensky, Butler. Commun. 41, 135 (2015).
A. Teale, F. de Proft, and D. Tozer, J. Chem. Rhys. 129, 044110 (2008). https://doi.org/10.1063/1.2961035
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). https://doi.org/10.1103/PhysRevB.37.785
T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). https://doi.org/10.1063/1.456153
R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). https://doi.org/10.1063/1.462569
N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005). https://doi.org/10.1063/1.1998907
N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 125, 074110 (2006). https://doi.org/10.1063/1.2335444
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
D. N. Laikov, Chem. Phys. Lett. 416, 116 (2005). https://doi.org/10.1016/j.cplett.2005.09.046
A. Granovsky, Firefly Version 8: Introduction to the Firefly, Firefly (formerly PC GAMESS) Home Page. http://classic.chem.msu.su/gran/gamess/index.html. Accessed June 4, 2019.
D. N. Laikov and Y. A. Ustynyuk, Russ. Chem. Bull. 54, 820 (2005). https://doi.org/10.1007/s11172-005-0329-x
B. M. Bode and M. S. Gordon, J. Mol. Graphics Mod. 16, 133 (1998). https://doi.org/10.1016/S1093-3263(99)00002-9
Funding
This work was performed as part of project no. 43-MU-19 (02). It was supported by a grant for the Support of Applied Research by Young Scientists in 2019.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Degtyarev, A.A., Trishina, A.V., Dyachkova, T.P. et al. Predicting the Possibility of Oleophilizing Surfaces of Copper Phthalocianin on the Basis of Reactivity Descriptors. Russ. J. Phys. Chem. 94, 1694–1698 (2020). https://doi.org/10.1134/S0036024420080051
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024420080051