Theoretical Studies of Some Polymeric-Cu(II)-Pyrimidine-Carboxylate Ligands: Crystal Parameters and J Exchange Coupling

Raghdaa A. Massoud; Nicholas Lees-Gayed; Mohamed A. Makhyoun

doi:10.14233/ajchem.2017.20857

Issue

Vol. 29 No. 12 (2017): Vol 29 Issue 12

Issue Published : October 30, 2017

This work is licensed under a Creative Commons Attribution 4.0 International License.

Theoretical Studies of Some Polymeric-Cu(II)-Pyrimidine-Carboxylate Ligands: Crystal Parameters and J Exchange Coupling

https://doi.org/10.14233/ajchem.2017.20857

Raghdaa A. Massoud

Chemistry Department, Faculty of Science, Alexandria University, Alexandria, 21525 Egypt

Nicholas Lees-Gayed

Chemistry Department, Faculty of Science, Alexandria University, Alexandria, 21525 Egypt

Mohamed A. Makhyoun

Chemistry Department, Faculty of Science, Alexandria University, Alexandria, 21525 Egypt

Corresponding Author(s) : Mohamed A. Makhyoun

makhyoun2@yahoo.com

Asian Journal of Chemistry, Vol. 29 No. 12 (2017): Vol 29 Issue 12
Article Published : October 31, 2017

Abstract

In present study the experimental data of solids Cu(II)-Br-pyrimidine-2-carboxylate (1) (orthorhombic Pmc21) and Cu(II)-pyrimidine-4,6-dicarboxylate (2) (triclinic P₁^–) were used to calculate their crystal parameters (a,b,c,a,b,g) and the J exchange coupling constants of Cu-Cu interactions. The calculations were done employing the DFT method, using several density functionals for comparison.

Keywords

DFT method Spin exchange coupling Crystal parameters

Massoud, R. A., Lees-Gayed, N., & Makhyoun, M. A. (2017). Theoretical Studies of Some Polymeric-Cu(II)-Pyrimidine-Carboxylate Ligands: Crystal Parameters and J Exchange Coupling. Asian Journal of Chemistry, 29(12), 2739–2742. https://doi.org/10.14233/ajchem.2017.20857

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References

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References

K. Nakayama, M. Nakagawa, T. Ishida, Y. Ishikawa, M. Yasui, F. Iwasaki and T. Nogami, Mol. Crysts. Liq. Crysts. Sci. Technol., 306, 379 (1997); https://doi.org/10.1080/10587259708044590.

Z.N. Chen, J. Qiu, W.X. Tang and K.B. Yu, Acta Crystallogr. C, 51, 1809 (1995); https://doi.org/10.1107/S0108270195002782.

M. Yasui, Y. Ishikawa, N. Akiyama, T. Ishida, T. Nogami and F. Iwasaki, Acta Crystallogr. B, 57, 288 (2001); https://doi.org/10.1107/S0108768101002737.

J. Suarez-Varela,A.J. Mota, H. Aouryaghal, J. Cano,A. Rodríguez-Diéguez, D. Luneau and E. Colacio, J. Inorg. Chem., 47, 8143 (2008); https://doi.org/10.1021/ic800625w.

N. Masciocchi, S. Galli, G. Tagliabue, A. Sironi, O. Castillo, A. Luque, G. Beobide, W. Wang, M.A. Romero, E. Barea and J.A.R. Navarro, Inorg. Chem., 48, 3087 (2009); https://doi.org/10.1021/ic802365w.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini,A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari and R.M. Wentzcovitch, J. Phys. Condens. Matter, 21, 395502 (2009); https://doi.org/10.1088/0953-8984/21/39/395502.

E.R. Noodleman and L. Davidson, Chem. Phys., 109, 131 (1986); https://doi.org/10.1016/0301-0104(86)80192-6.

A.P. Ginsberg, J. Am. Chem. Soc., 102, 111 (1980); https://doi.org/10.1021/ja00521a020.

T. Soda, Y. Kitagawa, T. Onishi, Y. Takano, Y. Shigeta, H. Nagao, Y. Yoshioka and K. Yamaguchi, Chem. Phys. Lett., 319, 223 (2000); https://doi.org/10.1016/S0009-2614(00)00166-4.

F. Neese, J. Phys. Chem. Solids, 65, 781 (2004); https://doi.org/10.1016/j.jpcs.2003.11.015.

Neese F, Wenmohs F. (2015) Orca version 3.03-An ab initio, DFT and Semiempirical SCF-MO package.

P.E. Blochl, Phys. Rev. B, 50, 17953 (1994); https://doi.org/10.1103/PhysRevB.50.17953.

A.M. Rappe, K.M. Rabe, E. Kaxiras and J.D. Joannopoulos, Phys. Rev. B, 41, 1227 (1990); https://doi.org/10.1103/PhysRevB.41.1227.

C.F. Macrae, P.R. Edgington, P. McCabe, E. Pidcock, G.P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453 (2006); https://doi.org/10.1107/S002188980600731X.

J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou and K. Burke, Phys. Rev. Lett., 100, 136406 (2008); https://doi.org/10.1103/PhysRevLett.100.136406.

J.C. Bonner and M.E. Fisher, Phys. Rev., 135, A640 (1964); https://doi.org/10.1103/PhysRev.135.A640.

W.E. Hatfield, R.R. Weller and J.W. Hall,Inorg. Chem., 19, 3825 (1980); https://doi.org/10.1021/ic50214a047.

Issue

Vol. 29 No. 12 (2017): Vol 29 Issue 12

Theoretical Studies of Some Polymeric-Cu(II)-Pyrimidine-Carboxylate Ligands: Crystal Parameters and J Exchange Coupling

Corresponding Author(s) : Mohamed A. Makhyoun

Abstract

Keywords

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