RESUMO
The IR and vibrational circular dichroism (VCD) spectra of both enantiomers of Me-, iPr-, nBu-, Ph-, and CH2 Ph-substituted isoindolinones in solution and KBr pellets were measured and interpreted by DFT calculations. The spectra in solution revealed no important differences in the C=O stretching vibration region while the interpretation of very distinct spectra taken in pellets required determining the crystal structures. The studied compounds crystallized in the P21 21 21 (Me, iPr, CH2 Ph), P31 (nBu), and P21 (Ph) space groups. We found that the quality of simulated spectra strongly depends on the substituent, the structure of the molecular cluster assumed, basis set, and use of the dispersion correction. The IR spectra can be reproduced well based on the simplest linear arrangement of hydrogen-bonded chains mimicking the molecular arrangement in the crystals. We found no common approach to reproduce all the registered VCD spectra in the crystal phase. For the Me and nBu isoindolinones, the VCD pattern was the best reproduced by full optimization of the selected large molecular clusters. For iPr, Ph and CH2 Ph derivatives optimizing only the position of H-atoms in a fragment frozen as in the crystal provides the best results. Such an approach can reduce the computation time from months to one week.
RESUMO
UNLABELLED: Tests performed in 2013 and 2014 revealed the occurrence of three tick species parasitizing pet cats and dogs in the Wroclaw Agglomeration. In total, 1,455 tick specimens were removed from 931 hosts (760 dogs and 171 cats) in 18 veterinary clinics. The dominant tick species was Ixodes ricinus (n=1272; 87.4%), followed by I. hexagonus (n=137; 9.4%) and Dermacentor reticulatus (n=46; 3.2%). Females were the most often collected development stage among I. ricinus and D. reticulatus, and nymphs among I. hexagonus. Additionally, D. reticulatus ticks (n=337) were then collected from vegetation in the Wroclaw area to detect Babesia canis; however, none was found positive. Only 9.0% of dog blood samples sent to VETLAB were positive for Babesia spp. Negative results for B. canis from ticks may result from the short period of the occurrence of D. reticulatus in the Wroclaw area and therefore the vectorpathogen cycle may not have been fully established at the time of the study. Nevertheless, D. reticulatus is expanding its range, and the size of its population in the Wroclaw Agglomeration is increasing. The presence of the pathogenic Babesia spp. combined with the occurrence of its main vector¸ D. reticulatus, suggests that the epizootiological situation in the area can change and may pose a new veterinary problem in the future. KEY WORDS: Dermacentor reticulatus, Babesia canis, pets, Wroclaw, Poland.