Krzysztof Mierzwicki

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A detailed photophysical study of [Eu within (biqO2.2.2)(CF3SO3)](CF3SO3)2. CH3CN.H2O (Eu within 1) and two other types of cryptates incorporating three 3,3'-biisoquinoline-2,2'-dioxide units has been performed. Structural crystallographic data of Eu within 1, electronic structure calculations and theoretical models were used to obtain the intramolecular(More)
In this paper are presented the results of theoretical studies of the structure in proton motion in a very short O···O and two weak N-H···O intramolecular hydrogen bonds in the nitromalonamide crystal. The dynamics of proton motion in hydrogen bonds were investigated in the NVT ensemble at 298 K using the Car-Parrinello and the path integral molecular(More)
The reaction of [Ti4(OMe)14Cl2] (1) with an excess of AlMe3 gave the cocrystallite [Ti2(mu-OMe)2(mu-Cl)Cl3(thf)3].[Ti2(mu-OMe)3Cl3(thf)3] (2.3) species in a 1:1 ratio. Similar to 2, [Ti2(mu-OEt)2(mu-Cl)Cl3-(thf)3] (4) was obtained in the reaction of an equimolar mixture of TiCl4 and Ti(OEt)4 with Al/AlMe3. The short distance [2.543(1)av A in 2.3 and(More)
The complex formed between water and tetrafluoromethane has been studied by infrared matrix isolation spectroscopy and ab initio calculations. The geometries of the CF4-H2O complexes were optimized in two steps at the MP2/aug-cc-pVTZ level of theory. The structure found at this level was reoptimized on the CP-corrected potential energy surface. The(More)
Leflunomide is known as a compound with various sorts of biological activity, which found a practical application in medicine. Search of current literature revealed an active metabolite of Leflunomide together with its eight analogues synthesized as protein tyrosine kinase inhibitors with potential anticancer activity. Accurate description of the molecular(More)
The complexes between trans-N-methylformamide (t-NMF) and Ar, N(2), CO, H(2)O have been studied by infrared matrix isolation spectroscopy and/or ab initio calculations. The infrared spectra of NMF/Ne, NMF/Ar and NMF/N(2)(CO,H(2)O)/Ar matrices have been measured and the effect of the complexation on the perturbation of t-NMF frequencies was analyzed. The(More)
We report the results of the theoretical study of (•)OH-induced oxidative cleavage of dimethyl disulfide (DMDS) and the experimental study of the CH3SSCH3 + (•)OH reaction in the presence of (•)NO. Infrared low temperature argon matrix studies combined with ab initio calculations allowed us to identify cis-CH3SONO, which evidences the formation of the(More)
Matrix isolation spectroscopy has been combined with ab initio calculations to characterize the 1:1 complexes of H2O2 with OCS and CS2. The infrared spectra of the argon and nitrogen matrices doped with H2O2 and OCS or CS2 have been measured and analyzed. The geometries of the complexes were optimized at the MP2/6-311++G(3df,3pd) level of theory. Four(More)
The reaction of MgBu2, ZnEt2 or Ca(O(i)Pr)2 with 2 eq. of three-coordinating N-[methyl(2-hydroxy-3,5-dimethylphenyl)]-N-methyl-N-methyl-1,3-oxolaneamine (mpoa-H) or N-[methyl(2-hydroxy-3,5-di-tert-butylphenyl)]-N-methyl-N-methyl-1,3-oxolaneamine (tbpoa-H) gave neutral, monomeric [Mg(mpoa)2], [Zn(mpoa)2], [Zn(tbpoa)2], and [Ca(tbpoa)2] as white powders in(More)
The complex formed between methanol and tetrafluoromethane has been identified in argon and neon matrixes by help of FTIR spectroscopy. Three fundamentals (nu(OH), nu(FCF), and nu(CO)) were observed for the complex isolated in the two matrixes, and the OH stretch was red shifted in a neon matrix and blue shifted in an argon matrix with respect to the(More)