DFT study of structure-properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets

Theoretical Chemistry Accounts

Volumn 129, Issue 6, 2011, Pages 847-857

  Oprea, Corneliu I ^a   Cimpoesu, Fanica ^b   Panait, Petre ^a   Frecuş, Bogdan ^a,c   Ferbinteanu, Marilena ^d   Gîrţu, Mihai A ^a  

^a OVIDIUS UNIVERSITY   (Romania)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Romania)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^d UNIVERSITY OF BUCHAREST   (Romania)

Author keywords

Broken symmetry; Density functional theory; Exchange coupling; Manganese porphyrin compounds; Molecular magnets; Single chain magnets

Indexed keywords

EID: 79960179378     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0943-7     Document Type: Article

References (55)

1. Kahn O (1993) Molecular magnetism. VCH Publishers, New York.
2. Miller JS, Drillon M (eds) (2002) Magnetism: molecules to materials. Wiley-VCH, Weinheim.
3. Gîrţu MA, Fahlman M (2009) In: Nalwa HS (ed) Magnetic nanostructures, hybrid organic-inorganic nanostructured magnets. American Scientific Publishers, Stevenson Ranch, pp 359-433.
4. Miller JS, Calabrese JC, McLean RS, Epstein AJ (1992) Adv Mater 4: 498.
5. Sugiura K-I, Arif A, Rittenberg DK, Schweizer J, Ohrstrom L, Epstein AJ, Miller JS (1997) Chem Eur J 3: 138.
6. Brandon EJ, Sugiura K-I, Arif AM, Liable-Sands A, Rheingold AL, Miller JS (1997) Mol Cryst Liq Cryst 305: 269.
7. Sugiura K-I, Mikami S, Tanaka T, Sawada M, Manson JL, Miller JS, Sakata Y (1997) Chem Lett 1071.
8. Brandon EJ, Arif AM, Miller JS, Sugiura K-I, Burkhart BM (1998) Crystal Eng 1: 97.
9. Brandon EJ, Burkhart BM, Rogers RD, Miller JS (1998) Chem Eur J 4: 1938.
10. Brandon EJ, Arif AM, Burkhart BM, Miller JS (1998) Inorg Chem 37: 2792.
11. Brandon EJ, Rittenberg DK, Arif AM, Miller JS (1998) Inorg Chem 37: 3376.
12. Rittenberg DK, Sugiura K-i, Sakata Y, Guzei IA, Rheingold AL, Miller JS (1999) Chem Eur J 5: 1874.
13. Rittenberg DK, Sugiura K-I, Sakata Y, Mikami S, Epstein AJ, Miller JS (2000) Adv Mater 12: 126.
14. Hibbs W, Rittenberg DK, Sugiura K-I, Burkhart BM, Morin BG, Arif AM, Liable-Sands L, Rheingold AL, Sundaralingam M, Epstein AJ, Miller JS (2001) Inorg Chem 40: 1915.
15. Epstein AJ, Wynn CM, Gîrţu MA, Brinckerhoff WB, Sugiura K-i, Miller JS (1997) Molec Cryst Liq Cryst 305: 321.
16. Wynn CM, Gîrţu MA, Brinckerhoff WB, Sugiura K-I, Miller JS, Epstein AJ (1997) Chem Mater 9: 2156.
17. Wynn CM, Gîrţu MA, Sugiura K-i, Brandon EJ, Manson JL, Miller JS, Epstein AJ (1997) Synth Met 85: 1695.
18. Wynn CM, Gîrţu MA, Miller JS, Epstein AJ (1997) Phys Rev B 56: 315.
19. Wynn CM, Gîrţu MA, Miller JS, Epstein AJ (1997) Phys Rev B 56: 14050.
20. Gîrţu MA, Wynn CM, Sugiura K-I, Miller JS, Epstein AJ (1997) J Appl Phys 81: 4410.
21. Gîrţu MA, Wynn CM, Sugiura K-I, Miller JS, Epstein AJ (1997) Synth Metals 85: 1703.
22. Lescouezec R, Toma LM, Vaissermann J, Verdaguer M, Delgado FS, Ruiz-Perez C, Lloret F, Julve M (2005) Coord Chem Rev 249: 2691.
23. Seiden J (1983) J Phys (Paris) Lett 44: L-947.
24. Brandon EJ, Kollmar C, Miller JS (1998) J Am Chem Soc 120: 1822.
25. Ribas-Arino J, Novoa JJ, Miller JS (2006) J Mater Chem 16: 2600.
26. Koizumi K, Shoji M, Kitagawa Y, Taniguchi T, Kawakami T, Okumura M, Yamaguchi K (2005) Polyhedron 24: 2720.
27. Cimpoesu F, Ferbinteanu M, Frecuş B, Gîrţu MA (2009) Polyhedron 28: 2039.
28. Hohenberg P, Kohn W (1964) Phys Rev 136: B864.
29. Kohn W, Sham LJ (1965) Phys Rev A 140: 1133.
30. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York.
31. Noodleman L, Norman JG (1979) J. Chem Phys 70: 4903.
32. Noodleman L (1981) J Chem Phys 74: 5737.
33. Bencini A, Totti F (2005) Int J Quant Chem 101: 819.
34. Daul CA, Ciofini I, Bencini A (2002) In: Sen KD (ed) Reviews of modern quantum chemistry, part II. World Scientific, Singapore, p 1247.
35. Noodleman L, Peng CY, Case DA, Mouesca JM (1995) Coord Chem Rev 144: 199.
36. Nagao H, Nishino M, Shigeta Y, Soda T, Kitagawa Y, Onishi T, Yoshioka Y, Yamaguchi K (2000) Coord Chem Rev 198: 265.
37. Ruiz E (2004) Struct Bonding 113: 71.
38. Noodleman L, Davidson ER (1986) Chem Phys 109: 131.
39. Ruiz E, Alemany P, Alvarez S, Cano J (1997) J Am Chem Soc 119: 1297.
40. Ruiz E, Cano J, Alvarez S, Alemany P (1999) J Comput Chem 20: 1391.
41. Mitani M, Mori TakanoY, Yamaki D, Yoshioka Y, Yamaguchi K (2000) Chem Phys 113: 4035.
42. Onishi T, Takano Y, Kitagawa Y, Kawakami T, Yoshioka Y, Yamaguchi K (2001) Polyhedron 20: 1177.
43. Dai D, Whangbo M-H (2003) J Chem Phys 118: 29.
44. Shoji M, Koizumi K, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K (2006)). Chem Phys Lett 432: 343.
45. Gorelik EV, Ovcharenko VI, Baumgarten M (2008) Eur J Inorg Chem 2837.
46. Nakanashi Y, Kitagawa Y, Saito T, Kataoka Y, Matsui T, Kawakami K, Okumura M, Yamaguchi K (2009) Int J Quantum Chem 109: 3632.
47. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JJA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, revision C. 02. Gaussian, Inc., Wallingford.
48. Becke AD (1998) Phys Rev A 38: 3098.
49. Perdew JP (1986) Phys Rev B 33: 8822.
50. Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J Comp Chem 22: 976.
51. Becke AD (1988) Phys Rev A 38: 3098.
52. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785.
53. Becke AD (1993) J Chem Phys 98: 5648.
54. Bencini A, Totti F (2009) J Chem Theory Comput 5: 144.
55. Cabrero J, Calzado CJ, Maynau D, Caballol R, Malrieu JP (2002) J Phys Chem A 106: 8146.