Organometallic reaction mechanisms are assumed to be appropriately described by minimum energy pathways mapped out by density functional theory calculations. For the two-step oxidative addition/reductive elimination mechanism for C-H activation of methane and benzene by cationic Cp*(PMe)Ir(CH), we report quasiclassical direct dynamics simulations that demonstrate the Ir-H intermediate is bypassed in a significant amount of productive trajectories initiated from vibrationally averaged velocity distributions of oxidative addition transition states. This organometallic dynamical mechanism is akin to the σ-bond metathesis pathway but occurs on the oxidative addition/reductive elimination energy surface and blurs the line between two- and one-step mechanisms. Quasiclassical trajectories also reveal that the momentum of crossing the reductive elimination structure always induces complete alkane and arene dissociation from the Ir metal center, skipping weak C-H σ and π coordination complexes. This suggests that these weak coordination complexes after reductive elimination are not necessarily on the reaction pathway and likely result from a solvent cage.

Introduction Evidence suggests that food addiction (FA) is prevalent among individuals with obesity seeking bariatric surgery (BS), but there is no evidence about whether FA is a predictor of weight loss (WL). We aimed to analyse the prevalence of FA in patients with obesity seeking BS and to examine whether FA could predict WL following dietary intervention before surgery. Method The study included 110 patients with obesity who underwent a dietetic intervention. Assessment included endocrinological variables, a semistructured interview to rule out mental disorders, and Yale Food Addiction Scale version 2.0 (YFAS 2.0). Results In our sample, the prevalence of FA was 26.4%. Those who met YFAS 2.0 criteria showed less WL after dietetic intervention and regain weight during dietary intervention. Conclusions FA appears to be prevalent in obesity. Our findings confirmed a lower WL throughout dietary intervention before surgery in patients who fulfilled baseline criteria for FA. Future interventions should include multidisciplinary intervention to maximize WL before and after BS.

Objective We examined the association between lifetime nonsuicidal self‐injury (NSSI), emotion regulation, and food addiction (FA) in women (n = 220) with eating disorders (ED) compared with (n = 121) healthy controls (HC). Method Participants were assessed via face‐to‐face interviews for ED diagnosis and lifetime NSSI. FA was assessed with Yale Food Addiction Scale 2.0 and emotion regulation using the Difficulty in Emotion Regulation Scale (DERS). Results The prevalence of FA was significantly higher among women with an ED when compared with HC (75.9% vs. 4.1%, p < 0.001). Similarly, subjects presenting FA showed a high prevalence of lifetime NSSI, in both ED and HC (40.7% and 60.0%, respectively). Our predictive model revealed FA and DERS total scores as indicators of the presence of lifetime NSSI independent of group assignment, ED diagnosis, and age. Conclusions These findings suggest a shared aetiology between ED, NSSI, and FA, explained possibly in part by emotion‐regulation deficits.