A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes

Theoretical Chemistry Accounts

Volumn 132, Issue 3, 2013, Pages 1-12

  Vela, Sergi ^a   Deumal, Mercè ^a   Turnbull, Mark M ^b   Novoa, Juan J ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b CLARK UNIVERSITY   (United States)

Author keywords

Copper(ii) coordination complexes; Density functional theory; Magnetic dimensionality; Magnetic exchange interactions; Molecule based magnetism; Theoretical calculations

Indexed keywords

EID: 84873376462     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-013-1331-2     Document Type: Article

References (34)

1. Johnston DC, Johnson JW, Goshorn DP, Jacobson AJ (1987) Phys Rev B Condens Matter Mater Phys 35(1):219
2. Barnes T, Riera J (1994) Phys Rev B Condens Matter Mater Phys 50(10):6817
3. Eccleston RS, Barnes T, Brody J, Johnson JW (1994) Phys Rev Lett 73(19):2626
4. Schwenk H, Konig D, Sieling M, Schmidt S, Palme W, Luthi B, Zvyagin S, Eccleston RS, Azuma M, Takano M (1997) Physica B 237-238:115
5. Eccleston RS, Mutka H, Payen C (1997) Physica B 234-236:895
6. Garrett AW, Nagler SE, Barnes T, Sales BC (1997) Phys Rev B Condens Matter 55(6):3631
7. Garrett AW, Nagler SE, Tennant DA, Sales BC, Barnes T (1997) Phys Rev Lett 79(4):745
8. Herringer SN, Turnbull MM, Landee CP, Wikaira JL (2011) Dalton Trans 40:4242
9. Deumal M, Bearpark MJ, Novoa JJ, Robb MA (2002) J Phys Chem A 106:1299
10. Szabo A, Ostlund NS (1989) Modern quantum chemistry: introduction to advanced electronic structure theory. McGraw-Hill Inc., New York
11. Hohenberg P, Kohn W (1964) Phys Rev 136:B864
12. Clarke CS, Jornet-Somoza J, Mota F, Novoa JJ, Deumal M (2010) J Am Chem Soc 132:17817
13. Deumal M, Giorgi G, Robb MA, Turnbull MM, Landee CP, Novoa JJ (2005) Eur J Inorg Chem 23:4697
14. Vela S, Deumal M, Turnbull MM, Novoa JJ (2012) Polyhedron. doi:10.1016/j.poly.2012.07.085
15. Jornet J, Li L, Turnbull MM, Landee CP, Deumal M, Novoa JJ, Wikaira JL (2007) Inorg Chem 46:11254
16. Novoa JJ, Deumal M, Jornet-Somoza J (2011) Chem Soc Rev 40:3182-3212
17. Noodleman L (1981) J Chem Phys 74:5737
18. Noodleman L, Davidson ER (1986) Chem Phys 109:131
19. Jornet-Somoza J, Deumal M, Turnbull MM, Novoa JJ (2009) Polyhedron 28:1965
20. Parr EG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York
21. Becke AD (1988) Phys Rev A 38:3098
22. Becke AD (1993) J Chem Phys 98:5648
23. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
24. Schafer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2751
25. Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54:724
26. Frisch MJ et al (2009) Gaussian 09, Revision B.1. Gaussian, Inc, Wallingford
27. Shortsleeves KC, Dawe LN, Landee CP, Turnbull MM (2009) Inorg Chim Acta 362:1859
28. Awwadi F, Willett RD, Twamley B (2011) Cryst Growth Des 11:5316
29. van Albada GA, Tanase S, Mutikainen I, Turpeinen U, Reedijk J (2008) Inorg Chim Acta 361:1463
30. Awwadi FF, Willett RD, Haddad SF, Twamley B (2006) Cryst Growth Des 6:1833
31. Espallargas GM, van de Streek J, Fernandes P, Florence AJ, Brunelli M, Shankland K, Brammer L (2010) Angew Chem Int Ed 49:8892
32. Lah N, Leban I (2010) Struct Chem 21:263
33. Singh P, Jeter DY, Hatfield WE, Hodgson DJ (1972) Inorg Chem 11:1657
34. Duckworth VF, Stephenson NC (1969) Acta Crystallogr Sect B Struct Crystallogr Cryst Chem 25:2245