Perturbing Pentalene: Aromaticity and Antiaromaticity in a Non-alternant Polycyclic Aromatic Hydrocarbon and BN-heteroanalogues.

Pentalene (C8H6) and NN- and BB-bridged heterocyclic analogues (BN)4H6, derived by replacement of CC pairs with BN, are taken as  paradigms for tuning of ring-current (anti)aromaticity by variation of π charge, electronegativity and substitution pattern.  Ab initio calculation of maps for the π current density induced in these model systems by a perpendicular external magnetic field exhibits the full range of tropicity, from diatropic aromatic to nonaromatic to paratropic antiaromatic, with a ready rationalisation in terms of an orbital model.  Further calculations on systems of varying charge in which these motifs are embedded in extended PAH systems with naphthalene and phenanthrene 'clamps' show promise for switching between current patterns and related  opto-electronic properties.

Geochemical exploration of rare earth element resources in highland karstic bauxite deposits in the Sierra de Bahoruco, Pedernales Province, Southwestern Dominican Republic.

This study investigates the geochemical characteristics of rare earth elements (REEs) in highland karstic bauxite deposits located in the Sierra de Bahoruco, Pedernales Province, Dominican Republic. These deposits, formed through intense weathering of volcanic material, represent a potentially valuable REE resource for the nation. Surface and subsurface soil samples were analyzed using portable X-ray fluorescence (pXRF) and a NixPro 2 color sensor validated with inductively coupled plasma optical emission spectrometry (ICP-OES).

Association of Clinical, Biomechanical, and Psychosocial Factors with Smile Dynamics in Unilateral Cleft Lip: A Multicenter Observational Study.

Objective: To investigate the association between clinical, biomechanical, and psychosocial factors and smiling behavior in individuals with treated unilateral cleft lip with or without cleft palate (UCL ± P) compared to non-cleft controls.

Design: Multicenter observational study in New Zealand.

Participants: Individuals aged ≥15 ( = 42) comprised 2 study groups: a UCL ± P group ( = 21) and a non-cleft control group ( = 21).

Ring Currents in the Clar Goblet Calculated Using Configurational State Averaging.

The closed-shell Hückel-London-Pople-McWeeny formalism for ring currents is extended to Aufbau configurations with open shells calculated as configurational averages. The method is applied to the non-Kekulean benzenoid known as the Clar goblet, recently synthesized on the Au(111) surface. Multiplicity of the ground state is a complication: for the Clar goblet, Hund's rule of maximum multiplicity implies a triplet whereas Ovchinnikov's rule implies a singlet.