0000000000698905
AUTHOR
L Santos
Molecular structure of p -methylaniline and its van der Waals complexes with CF 3 H, CH 4 and CF 4 studied by laser induced fluorescence spectroscopy and ab initio calculations
The UV fluorescence excitation and dispersed fluorescence spectra of jet-cooled p-methylaniline have been obtained for the S1←S0 transition. The main spectral bands have been assigned by comparison with those of other relevant substituted benzenes and with the help of computed vibrational frequencies. The structure of p-methylaniline in both the S0 and S1 states has been studied at ab initio quantum chemical calculations at MP2 and CIS levels of theory using the 6-31+G∗ basis sets. Both low- and high-resolution laser induced fluorescence spectra of p-methylaniline van der Waals complexes with CF3H, CH4 and CF4 have been characterised following jet-expansion investigations. The equilibrium g…
Molecular structures and vibrations of m-methylaniline in the S0 and S1 states studied by laser induced fluorescence spectroscopy and ab initio calculations
Abstract The UV fluorescence excitation and dispersed fluorescence spectra of a jet-cooled m-methylaniline have been obtained for the S1←S0 transition, in which some of the bands have been observed for the first time. The main spectral bands have been assigned by comparison with those of other relevant substituted benzenes. It was found that the spectra exhibit an important feature which is the internal rotation of the methyl group in the electronic ground and excited states. Ab initio calculations at MP2/6-31G* and CIS/6-31G* show that the optimized structure of m-methylaniline in the ground state is not planar with the amino group having sp3 hybridation-like character due to the existence…
Association between antithrombotic treatment and outcomes at 1-year follow-up in patients with atrial fibrillation: the EORP-AF General Long-Term Registry
Aims In recent years, stroke prevention in patients with atrial fibrillation (AF) has radically changed, with increasing use of non-vitamin K antagonist oral anticoagulants (NOACs). Contemporary European data on AF thromboprophylaxis are needed. Methods and results We report 1-year follow-up data from the EURObservational Research Programme in Atrial Fibrillation (EORP-AF) General Long-Term Registry. Outcomes were assessed according to antithrombotic therapy. At 1-year follow-up, 9663 (88.0%) patients had available data for analysis: 586 (6.1%) were not treated with any antithrombotic; 681 (7.0%) with antiplatelets only; 4066 (42.1%) with vitamin K antagonist (VKA) only; 3167 (32.8%) with …
Taxonomy, pathogenicity and phylogeny of fungi associated with Botryosphaeria dieback in Sicily
Since the first report of “Botryosphaeria dieback” caused by Lasiodiplodia theobromae in 2008, other Botryosphaeriaceae were found associated with declining vines in grape-growing areas of Western and Central Sicily. In a recent study, Diplodia seriata, Lasiodiplodia sp., Neofusicoccum parvum and Neofusicoccum vitifusiforme were isolated from declining grapevines. In order to fulfill Koch’s postulates and verify any genetic variability among isolates, pathogenicity, morphological, molecular and phylogenetic analyses were performed. The pathogenicity of eighteen isolates was tested by inoculating 2-year-old rooted grapevine cuttings (cv. Inzolia) and evaluating vascular discoloration length …