Effects of different GIAO and CSGT models and basis sets on 2-aryl-1,3,4-oxadiazole derivatives

Structural Chemistry

Volumn 20, Issue 2, 2009, Pages 185-201

  Avcı, Davut ^a   Atalay, Yusuf ^a  

^a SAKARYA UNIVERSITY   (Turkey)

Author keywords

2 aryl 1,3,4 oxadiazoles; 13 C NMR; 1 H; CSGT; DFT; GIAO; HF; Structure correlation analysis; TMS

Indexed keywords

EID: 64149117293     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-008-9400-1     Document Type: Article

References (44)

1. WR Tully CR Gardner RJ Gillespie R Westwood 1991 J Med Chem 34 2060 2067 10.1021/jm00111a021
2. C Chen CH Senanayake TJ Bill RD Larsen TR Verhoeven PJ Reider 1994 J Org Chem 59 3738 3741 10.1021/jo00092a046
3. BS Holla R Gonsalves S Shenoy 2000 Eur J Med Chem 35 267 271 10.1016/S0223-5234(00)00154-9
4. Crimmin MJ, O'Hanlon PJ, Rogers NH, Walker GJ (1989) J Chem Soc, Perkin Trans (11):2047-2056. doi: 10.1039/p19890002047
5. UV Laddi SR Desai RS Bennur SC Bennur 2002 Indian J Heterocycl Chem 11 319 322
6. A Souldozi A Ramazani 2007 Tetrahedron Lett 48 1549 1551 10.1016/j.tetlet.2007.01.021
7. S Liras MP Allen BE Segelstein 2000 Synth Commun 30 437 443 10.1080/00397910008087340
8. BJ Brown IR Clemens JK Neesom 2000 Synlett 1 131 133
9. FT Coppo KA Evans TL Graybill G Burton 2004 Tetrahedron Lett 45 3257 3260 10.1016/j.tetlet.2004.02.119
10. CT Brain JM Paul Y Loong PJ Oakley 1999 Tetrahedron Lett 40 3275 3278 10.1016/S0040-4039(99)00382-2
11. CT Brain SA Brunton 2001 Synlett 3 382 384
12. F Emmerling I Orgzall G Reck BW Schulz S Stockhause B Schulz 2006 J Mol Struct 800 74 84 10.1016/j.molstruc.2006.03.076
13. SH Masraqui RS Kenny SG Ghadigaonkar A Krishnan M Bhattacharya PK Das 2004 Opt Mater 27 257 260 10.1016/j.optmat.2004.04.006
14. X Zhang B Tang P Zhang M Li W Tian 2007 J Mol Struct 846 55 64 10.1016/j.molstruc.2007.01.032
15. J Casanovas AM Namba S Leon GKB Aquino GVJ da Silva C Aleman 2001 J Org Chem 66 3775 3782 10.1021/jo0016982
16. AB Sebag DA Forsyth MA Plante 2001 J Org Chem 66 7967 7973 10.1021/jo001720r
17. Chesnut DB (1996) Reviews in computational chemistry. VCH Publishers, New York, p 245
18. AC de Dios 1996 Prog Nucl Magn Reson Spectrosc 29 229 278 10.1016/S0079-6565(96)01029-1
19. DA Forsyth AB Sebag 1997 J Am Chem Soc 119 9483 9494 10.1021/ja970112z
20. T Helgaker M Jaszunski K Ruud 1999 Chem Rev 99 293 352 10.1021/cr960017t
21. RJ Ditchfield 1972 Chem Phys 56 11 5688 5691
22. K Wolinski JF Hinton P Pulay 1990 J Am Chem Soc 112 23 8251 8260 10.1021/ja00179a005
23. J Gauss 1993 J Chem Phys 99 3629 3643 10.1063/1.466161
24. R Ditchfield 1974 Mol Phys 27 789 807 10.1080/00268977400100711
25. TA Keith RFW Bader 1992 Chem Phys Lett 94 1 8 10.1016/0009-2614(92)85733- Q
26. TA Keith RFW Bader 1993 Chem Phys Lett 210 223 231 10.1016/0009-2614(93) 89127-4
27. TA Keith RFW Bader 1993 J Chem Phys 99 3669 3682 10.1063/1.466165
28. RFW Bader TA Keith 1993 J Chem Phys 99 3683 3693 10.1063/1.466166
29. JR Cheeseman GW Trucks TA Keith MJ Frisch 1996 J Chem Phys 104 14 5497 5509 10.1063/1.471789
30. P Cimino L Gomez-Paloma D Duca R Riccio G Bifulco 2004 Magn Reson Chem 42 26 33 10.1002/mrc.1410
31. RA Friesner RB Murphy MD Beachy MN Ringnalda WT Pollard BD Dunietz Y Cao 1996 J Phys Chem A 103 13 1913 1928 10.1021/jp9825157
32. L Rulìsek Z Havlas 2003 Int J Quantum Chem 91 504 510 10.1002/qua.10442
33. Ziegler T (1997) In: Springborg M (ed) Density-functional methods in chemistry and materials science, Wiley: New York, pp 69-103
34. D AvcI Y Atalay 2009 Int J Quantum Chem 109 328 341 10.1002/qua.21789
35. G Rauhut S Puyear K Wolinski P Pulay 1996 J Phys Chem 100 15 6310 6316 10.1021/jp9529127
36. R Ditchfield WJ Hehre JA Pople 1971 J Chem Phys 54 2 724 728 10.1063/1.1674902
37. T Clark J Chandrasekhar GW Spitznagel PVR Schleyer 1983 J Comput Chem 4 3 294 301 10.1002/jcc.540040303
38. MJ Frisch JA Pople 1984 J Chem Phys 80 7 3265 3269 10.1063/1.447079
39. CM Rohlfing LC Allen R Ditchfield 1984 Chem Phys 87 1 9 15 10.1016/0301-0104(84)85133-2
40. Frisch A, Nielsen AB, Holder AJ (2001) Gaussview user manual. Gaussian Inc., Pittsburg
41. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (2001) Gaussian 98, Revision A.9. Gaussian Inc., Pittsburgs PA
42. T Okazaki KK Loali 2005 Org Biomol Chem 3 286 294 10.1039/b412043d
43. Makarov AY, Bagryanskaya IY, Blockhuys F, Van Alsenoy C, Gatilov YV, Knyazev VV, Maksimov AM, Mikhalina TV, Platonov VE, Shakirov MM, Zibarev AV (2003) Eur J Inorg Chem (1):77-88
44. DF Ewing 1979 Org Magn Reson 12 9 499 524 10.1002/mrc.1270120902