Determination of the charge transport abilities of polymorphs [C6F5Cu]2(4,4′-bipy) with different interactions: A density functional theoretical investigation

Theoretical Chemistry Accounts

Volumn 129, Issue 1, 2011, Pages 45-51

  Yu, Fei ^a   Yang, Guochun ^a   Wu, Shuixing ^a   Geng, Yun ^a   Su, Zhongmin ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

stacking interaction; C6F5Cu 2(4,4 bipy); Charge transport; Cuprophilic interaction; Polymorph

Indexed keywords

EID: 79954630512     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0883-7     Document Type: Article

References (41)

1. Tang CW, VanSlyke SA (1987) Appl Phys Lett 51: 913. doi: 10. 1063/1. 98799.
2. Brinkmann M, Gadret G, Muccini M, Taliani C, Masciocchi N, Sironi A (2000) J Am Chem Soc 122: 5147. doi: 10. 1021/ja993608k.
3. Colle M, Dinnebier RE, Brutting W (2002) Chem Comm 2908. doi: 10. 1039/b209164j.
4. Rajeswaran M, Blanton TN (2005) J Chem Cryst 35: 71. doi: 10. 1007/s10870-005-1157-4.
5. Cölle M, Brütting W (2004) Phys Stat Sol A 201: 1095. doi: 10. 1002/pssa. 200404341.
6. Cölle M, Gmeiner J, Milius W, Hillebrecht H, Brütting W (2003) Adv Fucnt Mater 13: 108. doi: 10. 1002/adfm. 200390015.
7. Muccini M, Brinkmann M, Gadret G, Taliani C, Masciocchi N, Sironi A (2001) Synth Met 122: 31. doi: 10. 1016/s0379-6779(00)01330-8.
8. Braun M, Gmeiner J, Tzolov M, Coelle M, Meyer FD, Milius W, Hillebrecht H, Wendland O, von Schutz JU, Brutting W (2001) J Chem Phys 114: 9625. doi: 10. 1063/1. 1369157.
9. Bi H, Zhang H, Zhang Y, Gao H, Su Z, Wang Y (2010) Adv Mater 22: 1631. doi: 10. 1002/adma. 200903094.
10. Naumov P, Kowalik J, Solntsev KM, Baldridge A, Moon J-S, Kranz C, Tolbert LM (2010) J Am Chem Soc 132: 5845. doi: 10. 1021/ja100844m.
11. Zhao Y, Gao H, Fan Y, Zhou T, Su Z, Liu Y, Wang Y (2009) Adv Mater 21: 3165. doi: 10. 1002/adma. 200803432.
12. Fan Y, Song W, Yu D, Ye K, Zhang J, Wang Y (2009) CrystEngComm 11: 1716.
13. Mutai T, Tomoda H, Ohkawa T, Yabe Y, Araki K (2008) Angew Chem Int Ed 47: 9522. doi: 10. 1002/anie. 200803975.
14. Zhang H, Zhang Z, Zhang J, Ye K, Gao H, Wang Y (2007) CrystEngComm 9: 951.
15. Mutai T, Satou H, Araki K (2005) Nat Mater 4: 685. doi: 10. 1038/nmat1454.
16. Zhang H, Zhang Z, Ye K, Zhang J, Wang Y (2006) Adv Mater 18: 2369. doi: 10. 1002/adma. 200600704.
17. Zhang Z, Zhang Y, Yao D, Bi H, Javed I, Fan Y, Zhang H, Wang Y (2009) Cryst Growth Des 9: 5069. doi: 10. 1021/cg9008569.
18. Huang L, Liao Q, Shi Q, Fu H, Ma J, Yao J (2010) J Mater Chem 20: 159.
19. Sancho-Garcia JC, Perez-Jimenez AJ, Olivier Y, Cornil J (2010) Phys Chem Chem Phys 12: 9381.
20. Salman S, Delgado MCR, Coropceanu V, Brédas J-L (2009) Chem Mater 21: 3593. doi: 10. 1021/cm901128j.
21. Mas-Torrent M, Hadley P, Bromley ST, Ribas X, Tarrés J, Mas M, Molins E, Veciana J, Rovira C (2004) J Am Chem Soc 126: 8546. doi: 10. 1021/ja048342i.
22. Widany J, Daminelli G, Di Carlo A, Lugli P, Jungnickel G, Elstner M, Frauenheim T (2001) Phys Rev B 63: 233204.
23. Troisi A, Orlandi G (2005) J Phys Chem B 109: 1849. doi: 10. 1021/jp0457489.
24. Tang Q, Zhang D, Wang S, Ke N, Xu J, Yu JC, Miao Q (2009) Chem Mater 21: 1400. doi: 10. 1021/cm9001916.
25. Yu F, Wu SX, Geng Y, Yang GC, Su ZM (2010) Theo Chem Acc. doi: 10. 1007/s00214-010-0785-8.
26. Sundararaman A, Zakharov LN, Rheingold AL, Jäkle F (2005) Chem Comm 1708. doi: 10. 1039/b417532h.
27. Yang CH, Su WL, Fang KH, Wang SP, Sun IW (2006) Organometallics 25: 4514. doi: 10. 1021/om060323p.
28. Liu T, Zhang HX, Xia BH (2007) J Phys Chem A 111: 8724. doi: 10. 1021/jp072802n.
29. Delley B (1990) J Chem Phys 92: 508. doi: 10. 1063/1. 458452.
30. Delley B (2000) J Chem Phys 113: 7756. doi: 10. 1063/1. 1316015.
31. Byrd EFC, Scuseria GE, Chabalowski CF (2004) J Phys Chem B 108: 13100. doi: 10. 1021/jp0486797.
32. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865. doi: 10. 1103/PhysRevLett. 77. 3865.
33. Pack JD, Monkhorst HJ (1977) Phys Rev B 16: 1748.
34. Head Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153: 503. doi: 10. 1016/0009-2614(88)85250-3.
35. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision A. 02, Gaussian, Inc., Wallingford CT.
36. Özen C, Tüzün NS (2008) Organometallics 27: 4600. doi: 10. 1021/om800094k.
37. Geisberger G, Klapötke TM, Stierstorfer J (2007) Eur J Inorg Chem 2007: 4743. doi: 10. 1002/ejic. 200700395.
38. Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54: 724. doi: 10. 1063/1. 1674902.
39. Gordon MS (1980) Chem Phys Lett 76: 163. doi: 10. 1016/0009-2614(80)80628-2.
40. Boys SF, Bernardi F (1970) Mol Phys 19: 553. doi: 10. 1080/00268977000101561.
41. Yang YT, Geng H, Yin SW, Shuai ZG, Peng JB (2006) J Phys Chem B 110: 3180. doi: 10. 1021/jp0540252.