Experimental and quantum-chemical studies of 1H, 13C and 15N NMR coordination shifts in Au(III), Pd(II) and Pt(II) chloride complexes with picolines.
(1)H, (13)C and (15)N NMR studies of gold(III), palladium(II) and platinum(II) chloride complexes with picolines, [Au(PIC)Cl(3)], trans-[Pd(PIC)(2)Cl(2)], trans/cis-[Pt(PIC)(2)Cl(2)] and [Pt(PIC)(4)]Cl(2), were performed. After complexation, the (1)H and (13)C signals were shifted to higher frequency, whereas the (15)N ones to lower (by ca 80-110 ppm), with respect to the free ligands. The (15)N shielding phenomenon was enhanced in the series [Au(PIC)Cl(3)] < trans-[Pd(PIC)(2)Cl(2)] < cis-[Pt(PIC)(2)Cl(2)] < trans-[Pt(PIC)(2)Cl(2)]; it increased following the Pd(II) --> Pt(II) replacement, but decreased upon the trans --> cis-transition. Experimental (1)H, (13)C and (15)N NMR chemical shifts were compared to those quantum-chemically calculated by B3LYP/LanL2DZ + 6-31G**//B3LYP/LanL2DZ + 6-31G*.
Pazderski
Leszek
L
Faculty of Chemistry, Nicholas Copernicus University, Gagarina 7, PL-87100 Toruń, Poland. leszekp@chem.uni.torun.pl
Tousek
Jaromír
J
Sitkowski
Jerzy
J
Malináková
Katerina
K
Kozerski
Lech
L
Szłyk
Edward
E
D002247:Carbon Isotopes; D017612:Gold Compounds / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D009587:Nitrogen Isotopes; D010165:Palladium / Q000737:chemistry*; D010847:Picolines / Q000737:chemistry*; D017671:Platinum Compounds / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
D002247:Carbon Isotopes; D017612:Gold Compounds; D009587:Nitrogen Isotopes; D010847:Picolines; D017671:Platinum Compounds; D011522:Protons; C038016:gold chloride; C030173:platinum chloride; D010165:Palladium; C008756:palladium chloride