We have studied a series of bridged phenylacetylene macrocycles with topologies based on Platonic and Archimedean polyhedra, using density functional calculations to determine both their molecular structure and their electronic response to external magnetic fields (NICS maps). We are able to elucidate the interplay of aromaticity and anti-aromaticity as a function of structural parameters, in p...

Geometrical and energetic DFT calculations as well as GIAO and NICS chemical shifts have been calculated for 1H-azepine and 5H-dibenz[b,f]azepine and their cations. The last compound has been studied experimentally by 1H and 13C NMR in neutral and acidic conditions establishing that the cation corresponds to an N-protonated structure. The conclusion is that the neutral molecules are antiaromati...

During the past five decades developing countries in Asia have provided the most persuasive and credible story as to how poor countries can progress and bring about prosperity for their downtrodden people. Beginning with Japan, followed by NICs particularly Korea, ASEAN countries and now China, these countries have not only doubled or quadrupled per capita incomes in a record time but also sign...

Abstract Delusional beliefs consist of strong priors characterized by resistance to change even when evidence supporting another view is overwhelming. Such bias against disconfirmatory (BADE) has been experimentally demonstrated in patients with psychosis as well delusion proneness. In this fMRI-study, we tested for similar and associated brain processes extinction fear learning, involving a we...

Abstract Study question Has noninvasive PGT been allied with the patients experiencing recurrent pregnancy loss (RIF) and implantation failure (RPL)? What are clinical beneficiaries? Summary answer Embryo selection through can reduce miscarriage rate in RPL improve RIF. is known already Chromosomal abnormalities exist early human embryos, especially Therefore, embryos usually evaluated pre-impl...

the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (
tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...