Dual-Responsive Luminescent Iridium(III) Complex-Based Sensors for Simultaneous and Selective Detection of Fluoride and Aluminium Ions.

In this study, we report the design and synthesis of two luminescent polypyridyl iridium(III) complexes, [Ir(C^N)(N^N)]Cl (Ir1 and Ir2), for the simultaneous detection of Al⁺ and F ions. In these complexes, C^N represents a cyclometalated 2-phenylbenzimidazole (Ph-benz) ligand, while N^N corresponds to 2,2'-bipyridine derivatives, specifically, 2,2'-bipyridine-4,4'-dicarboxylic acid in Ir1 and diethyl[2,2'-bipyridine]-4,4'-dicarboxylate in Ir2. The interaction of the ─NH group of Ph-benz and the ─COOH group of the bipyridine ligand with F and Al⁺ ion induces distinct photoluminescence changes, enabling selective and sensitive detection of both analytes.

C and Pb NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment.

Density functional theory (DFT) and zeroth-order regular approximation DFT calculations were performed to investigate the electronic structures and C and Pb nuclear magnetic resonance (NMR) chemical shifts of metal-coordinated plumboles, namely, monorhodioplumbole ([Rh-plumbole]), dirhodioplumbole (Rh-plumbole), and dilithioplumbole (Li-plumbole), which have a five-membered ring containing lead. The molecular orbital correlation diagram and extended transition state-natural orbitals for chemical valence analysis of the [Rh-plumbole] and Rh-plumbole complexes showed that the plumbole is primarily a π-donor, with π-donation being dominant in the Rh-plumbole complex. The present calculations show that the Pb-C internuclear distances are longer in the Rh-plumbole complex than in [Rh-plumbole] because of the combined effect of strong π-donation and weak π-back-donation in the Rh-plumbole complex.

Theoretical study of the infrared frequencies of crystalline methyl acetate under interstellar medium conditions.

Identification of methyl acetate in the interstellar medium (ISM) and its spectroscopic studies have prompted us to investigate the structure of crystalline methyl acetate using numerical calculations. Here, we present a theoretical study of the structure of crystalline methyl acetate and its isotopologues and compare the calculated infrared (IR) spectra with the available experimental data. The optimized structure and vibrational properties were calculated using SIESTA software at 0 K.

Cytodiagnosis of sternocleidomastoid tumor of infancy.

Sterocleidomastoid tumor of infancy (SCMI), also known as fibromatosis colli of infancy, is a benign, self limiting disease of new born characterised by its classical history and clinical presentation of firm to hard fusiform mass in the lower and middle portion of sternocleidomastoid. SCMI often appears during early perinatal period between second to fourth weeks of life. A well recognized association between SCMI and primiparous birth, breech presentation, prolonged difficult labor and forceps deliveries is found.