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.
Pogány
Peter
P
Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1111 Budapest, Szt. Gellért tér 4, Hungary.
Kovács
Attila
A
Szécsényi
Katalin Mészáros
KM
Leovac
Vukadin M
VM
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