FT-IR and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) and the complexes CoL2(H2O)2(NO3)2, NiL2(H2O)2(NO3)2.
In the paper a joint experimental and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) as well as its complexes CoL2(H2O)2(NO3)2 and NiL2(H2O)2(NO3)2 is reported. On the basis of FT-IR experiments and a DFT-derived scaled quantum mechanical force field the normal coordinate analysis of L was carried out. The FT-IR spectra of the two complexes were interpreted using the present assignment of L and computed vibrational data of the complexes. The ionic and charge transfer interactions in the complexes were assessed by means of natural bond orbital (NBO) analysis.
Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1111 Budapest, Szt. Gellért tér 4, Hungary.
Peter
P
Pogány
Attila
A
Kovács
Katalin Mészáros
KM
Szécsényi
Vukadin M
VM
Leovac
D000578:Amidines / Q000032:analysis / Q000737:chemistry*; D007477:Ions; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry; D011789:Quantum Theory; D012984:Software; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013314:Stress, Mechanical; D014867:Water / Q000737:chemistry
D000578:Amidines; D007477:Ions; D008024:Ligands; D009942:Organometallic Compounds; D014867:Water; C005993:3,5-dimethylpyrazole-1-carboxamidine