Correction: Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity.

Correction for 'Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity' by S. Pelloni et al., Phys. Chem. Chem. Phys., 2020, 22, 1299–1305, DOI: 10.1039/C9CP05563K

Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te

Calculations have been carried out for C4H4X2 cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C =∇× B, is rationalized via a second-rank anapole magnetizability tensor aαβ , defined as minus the second derivative of the second-order interaction energy with respect to the components Cα and Bβ. The average anapole magnetizability a equals −χ, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χα,βγ . It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole Aα, having the same magnitude, but opposite sign, for two enantiomorphs.Fil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; ArgentinaFil: Pelloni, Stefano. Universidad de Modena y Reggio Emilia. Departamento de Química; ItaliaFil: Lazzeretti, Paolo. Universidad de Modena y Reggio Emilia. Departamento de Química; Italia; Itali

Diversity and ethics in trauma and acute care surgery teams: results from an international survey

Background Investigating the context of trauma and acute care surgery, the article aims at understanding the factors that can enhance some ethical aspects, namely the importance of patient consent, the perceptiveness of the ethical role of the trauma leader, and the perceived importance of ethics as an educational subject. Methods The article employs an international questionnaire promoted by the World Society of Emergency Surgery. Results Through the analysis of 402 fully filled questionnaires by surgeons from 72 different countries, the three main ethical topics are investigated through the lens of gender, membership of an academic or non-academic institution, an official trauma team, and a diverse group. In general terms, results highlight greater attention paid by surgeons belonging to academic institutions, official trauma teams, and diverse groups. Conclusions Our results underline that some organizational factors (e.g., the fact that the team belongs to a university context or is more diverse) might lead to the development of a higher sensibility on ethical matters. Embracing cultural diversity forces trauma teams to deal with different mindsets. Organizations should, therefore, consider those elements in defining their organizational procedures. Level of evidence Trauma and acute care teams work under tremendous pressure and complex circumstances, with their members needing to make ethical decisions quickly. The international survey allowed to shed light on how team assembly decisions might represent an opportunity to coordinate team member actions and increase performance

Goodbye Hartmann trial: a prospective, international, multicenter, observational study on the current use of a surgical procedure developed a century ago

Background: Literature suggests colonic resection and primary anastomosis (RPA) instead of Hartmann's procedure (HP) for the treatment of left-sided colonic emergencies. We aim to evaluate the surgical options globally used to treat patients with acute left-sided colonic emergencies and the factors that leading to the choice of treatment, comparing HP and RPA. Methods: This is a prospective, international, multicenter, observational study registered on ClinicalTrials.gov. A total 1215 patients with left-sided colonic emergencies who required surgery were included from 204 centers during the period of March 1, 2020, to May 31, 2020. with a 1-year follow-up. Results: 564 patients (43.1%) were females. The mean age was 65.9 ± 15.6 years. HP was performed in 697 (57.3%) patients and RPA in 384 (31.6%) cases. Complicated acute diverticulitis was the most common cause of left-sided colonic emergencies (40.2%), followed by colorectal malignancy (36.6%). Severe complications (Clavien-Dindo ≥ 3b) were higher in the HP group (P < 0.001). 30-day mortality was higher in HP patients (13.7%), especially in case of bowel perforation and diffused peritonitis. 1-year follow-up showed no differences on ostomy reversal rate between HP and RPA. (P = 0.127). A backward likelihood logistic regression model showed that RPA was preferred in younger patients, having low ASA score (≤ 3), in case of large bowel obstruction, absence of colonic ischemia, longer time from admission to surgery, operating early at the day working hours, by a surgeon who performed more than 50 colorectal resections. Conclusions: After 100 years since the first Hartmann's procedure, HP remains the most common treatment for left-sided colorectal emergencies. Treatment's choice depends on patient characteristics, the time of surgery and the experience of the surgeon. RPA should be considered as the gold standard for surgery, with HP being an exception

Time for a paradigm shift in shared decision-making in trauma and emergency surgery? Results from an international survey

Background: Shared decision-making (SDM) between clinicians and patients is one of the pillars of the modern patient-centric philosophy of care. This study aims to explore SDM in the discipline of trauma and emergency surgery, investigating its interpretation as well as the barriers and facilitators for its implementation among surgeons. Methods: Grounding on the literature on the topics of the understanding, barriers, and facilitators of SDM in trauma and emergency surgery, a survey was created by a multidisciplinary committee and endorsed by the World Society of Emergency Surgery (WSES). The survey was sent to all 917 WSES members, advertised through the society’s website, and shared on the society’s Twitter profile. Results: A total of 650 trauma and emergency surgeons from 71 countries in five continents participated in the initiative. Less than half of the surgeons understood SDM, and 30% still saw the value in exclusively engaging multidisciplinary provider teams without involving the patient. Several barriers to effectively partnering with the patient in the decision-making process were identified, such as the lack of time and the need to concentrate on making medical teams work smoothly. Discussion: Our investigation underlines how only a minority of trauma and emergency surgeons understand SDM, and perhaps, the value of SDM is not fully accepted in trauma and emergency situations. The inclusion of SDM practices in clinical guidelines may represent the most feasible and advocated solutions

Herpes zoster of the trigeminal nerve with multi-dermatomal involvement: a case report of an unusual presentation.

BACKGROUND Herpes zoster, also known as shingles, results from reactivation of the varicella-zoster virus. It commonly presents with burning pain and vesicular lesions with unilateral distribution and affects the thoracic and cervical sites in up to 60 and 20% of cases, respectively. The branches of the trigeminal nerves are affected in up to 20% of cases. Multidermatomal involvement of the trigeminal nerves has been only anecdotally described in immunocompetent subjects. CASE PRESENTATION A 71-year-old previously healthy male presented with grouped vesicular and impetiginized lesions with crusts on the left half of the face of two-weeks duration. The lesions first developed on the left nasal tip and progressively worsened with unilateral appearance of vesicular lesions on the left forehead, face, ala nasi, nasal vestibulum and columella, as well as on the left side of hard and soft palate. The affected edematous erythematous areas corresponded to the distribution of the left ophthalmic (V1) and maxillary (V2) branches of the trigeminal nerve, including the infraorbital and nasopalatine nerves of the maxillary branch responsible for the oral cavity involvement. Viral DNA amplification by polymerase chain reaction confirmed the presence of Varicella zoster virus. The patient was started on oral valaciclovir with rapid recovery. CONCLUSIONS Among immunocompetent patients, herpes zoster is considered a self-limited localized infection. Our observation provides a rare but paradigmatic example of herpes zoster with involvement of both the ophthalmic and maxillary divisions of the trigeminal nerve in an immunocompetent patient. Immunocompetence status and age-specific screening should be warranted in case of atypical involvement and according to the patient's history, while treatment with antiviral drugs should be rapidily initiated in patients at risk

On the determination of the diagonal components of the optical activity tensor in chiral molecules

It is shown that the diagonal components of the mixed electric-magnetic dipole polarizability tensor, used to rationalize the optical rotatory power of chiral molecules, are origin independent, if they are referred to the coordinate system defined by the eigenvectors of the dynamic electric dipole polarizability, for a given value ω of the frequency of a monochromatic wave impinging on an ordered sample. Within this reference frame, the individual diagonal components of the mixed electric-magnetic dipole polarizability are separately measurable properties. The theoretical method is applied via a test calculation to the cyclic 1,2-M enantiomer of the dioxin molecule, using a large Gaussian basis set to estimate near Hartree-Fock values within a series of dipole length, velocity, and acceleration representations

Magnetotropicity of five-membered heterocyclic molecules

Ab initio methods have been employed toobtainmodels for the current density field induced in theelectrons of pentatomic cyclic molecules C4H4X, withX = CH2, NH, O, S, PH, and AsH, in the presence of astatic, homogeneous magnetic field normal to the planecontaining the four ring carbon atoms. Thesemodels areexpected to provide simple and valid tools to assess themagnetotropism of these compounds and to interprettheir magnetic response

Chiral discrimination via nuclear magnetic resonance spectroscopy

Calculations of nuclear magnetic shielding polarisabilities of cyclic C4H2X2 molecules, for X = O, S, Se and Te, have been carried out. Pseudoscalars of the nuclear magnetic shielding polarisability computed for the heavier nuclei are at least two orders of magnitude larger than those reported so far. Calculations of the rf voltage produced by the rotating chiral electric polarisation, induced by the permanent magnetic dipole moment of 77Se nucleus in 1,2-diselenin and 125Te nucleus in 1,2-ditellurin, are predicted to be &40 nV and &80 nV, respectively, detectable in principle with a proper experimental set-up. Also the chiral chemical shifts are evaluated and they are found near the experimental detection limit

Induced orbital paramagnetism and paratropism inclosed-shell molecules

Three-dimensional models of the quantum-mechanical current density induced by auniform magnetic field in the electron cloud have been obtained for closed-shell systemsBeH 12, BH, and CH+, characterized by induced orbital paramagnetism, and in planarunsaturated hydrocarbons C4H4 and clamped C8H8, exhibiting \u3c0 paramagnetism. It isshown that, even for these paramagnetic systems, the paramagnetic contributions to mag-netic susceptibilities and nuclear magnetic shielding, customarily taken into account inperturbation theory approaches, can formally be eliminated via the procedure of continu-ous transformation of the origin of the current density-paramagnetic zero. The definitionof magnetic response properties can therefore be recast as a sum of two formally \u201cdiamag-netic\u201d terms for any molecule, including systems showing strong induced orbital param-agnetism. It is shown that the paramagnetism in the compounds studied arises from thenodal topology of the electronic wavefunction. In particular, paratropic vortices circu-late about stagnation lines at the intersection of nodal surfaces of the highest-occupiedzero-order molecular orbital and corresponding first-order orbital