Theoretical and experimental study of molecular structure and vibrational spectra of N-(2-pyridylmethyl)-2-pyrazinecarboxamide

Monatshefte fur Chemie

Volumn 139, Issue 7, 2008, Pages 773-780

  Sasan, Koroush ^a   Khavasi, Hamid Reza ^a   Davari, Mehdi D ^a  

^a SHAHID BEHESHTI UNIVERSITY   (Iran)

Author keywords

Ab initio; IR spectra; N (2 Pyridylmethyl) 2 pyrazinecarboxamide; Vibrational assignment

Indexed keywords

EID: 46149116772     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-007-0830-z     Document Type: Article

References (41)

1. H Sigel RB Martin 1982 Chem Rev 82 385
2. O Clement BM Rapko BP Hay 1998 Coord Chem Rev 170 203
3. TC Harrop MM Olmstead PK Mascharak 2005 Inorg Chem 44 9527
4. AK Petro R Mukherjee 1999 Inorg Chem 38 1388
5. Sigh AK, Mukherjee R (2005) Dalton Trans 2886 and references therein
6. AK Sigh R Mukherjee 2005 Inorg Chem 44 5813
7. DS Marlin PK Mascharak 2000 Chem Soc Rev 29 69
8. PK Mascharak 2002 Coord Chem Rev 225 201
9. BM Trost K Dogra M Franzin 2004 J Am Chem Soc 126 1944
10. CR Bondy JS Leob 2003 Coord Chem Rev 240 77
11. MJ Chmielkewski J Jurczak 2005 Chem Eur J 11 6080
12. WJ Hehre L Radom PR Scheleyer JA Pople 1986 Ab Initio Molecular Orbital Theory Wiley New York
13. K Rudd T Helgaker R Kobayashi P Jorgensen KL Bak HJA Jensen 1994 J Chem Phys 100 8178
14. JB Foresman A Frisch 1996 Exploring Chemistry with Electronic Structure Methods 2 Gaussian Inc. Pittsburg, PA
15. AC de Diso 1996 Prog Magn Reson Spectrosc 29 229
16. MJ Frisch GW Trucks HB Schlegel GE Scuseria MA Robb JR Cheeseman VJ Zakrzewski JA Montgomery RE Stratmann JC Burant S Dapprich JM Millam AD Daniels KN Kudin MC Strain O Farkas J Tomasi V Barone M Cossi R Cammi B Mennucci C Pomelli C Adamo S Clifford J Ochterski JA Petersson PY Ayala Q Cui K Morokuma DK Malick AD Rabuck K Raghavachari JB Foresman J Cioslowski JV Ortiz BB Stefanov G Liu A Liashenko P Piskorz I Komaromi R Gomperts RL Martin DJ Fox T Keith MA Al-Laham CY Peng A Nanayakkara C Gonzalez M Challacombe PMW Gill BG Johnson W Chen MW Wong JL Andres M Head-Gordon E Replogle JA Pople 2001 Gaussian 98, Revision A.9 Gaussian Inc. Pittsburgh, PA
17. M Kurt S Yurdakul 2003 J Mol Struct 654 1
18. RR Parr RG Yang 1989 Density Functional Theory of Atoms and Molecules Oxford University Press New York
19. M Kofrankck T Kovar H Lischka A Karpfen 1992 J Mol Struct (Theochem) 259 181
20. WQ Zhou LM Zhu ZB Cao Y Zhang WD Lu LD Lu 2003 J Mol Struct 655 405
21. K Wolinski JF Hinton P Pulay 1990 J Am Chem Soc 112 8251
22. NC Handy PE Maslen RD Amos JS Andrews CW Murray G Laming 1992 Chem Phys Lett 197 506
23. PJ Stephens FJ Devlin CF Chavalowski MJ Frisch 1994 J Phys Chem 98 11623
24. FJ Devlin JW Finley PJ Stephens MJ Frisch 1995 J Phys Chem 99 16883
25. NC Handy CW Murray D Amos 1991 J Phys Chem 97 4392
26. G Rauhut P Pulay 1995 J Phys Chem 99 3093
27. SY Lee BH Boo 1996 Bull Kor Chem Soc 17 760
28. SY Lee 1998 Bull Kor Chem Soc 19 93
29. CJM Wheeless X Zou R Liu 1995 J Phys Chem 99 1248
30. SY Lee BH Boo 1996 J Phys Chem 100 15073
31. F Yakuphanoglu Y Atalay M Sekerci 2007 Spectrochin Acta A 66 438
32. Stoe & Cie, X-AREA, vesion 1.30 (2005) Program for the acquisition and analysis of data, Stoe & Cie GmbH, Darmatadt, Germany
33. Stoe & Cie, X-RED, vesion 1.28b (2005) Program for data reduction and absorption correction, Stoe & Cie GmbH, Darmatadt, Germany
34. Stoe & Cie, X-SHAPE, vesion 2.05 (2004) Program for crystal optimization for numerical absorption correction, Stoe & Cie GmbH, Darmatadt, Germany
35. GM Sheldrick 1997 SHELX97. Program for crystal structure solution and refinement University of Göttingen Germany
36. International Tables Foe X-ray Crystallography (1995) Vol C, Kluwer Academic Publisher, Doordrecht, The Netherlands
37. Stoe & Cie, X-STEP32, Version 1.07b (2000) Crystallographic package, Stoe & Cie GmbH, Darmstadt, Germany
38. AD Becke 1988 Phys Rev A 38 3098
39. C Lee W Yang RG Parr 1988 Phys Rev B 37 785
40. AD Becke 1993 J Chem Phys 98 1372
41. GA Peterson MA Al-Laham 1994 J Chem Phys 94 6081