Crystal structure, conformation, vibration and optical band gap analysis of bis[rac-propranolol nitrate]

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

“…As shown in Fig. S7, the value of the optical band gap is 2.82 eV, which proves that the studied compound is a semiconductor and could be used for optical applications in far UV and optoelectronics [63]. The band gap between HOMO and LUMO calculated with DFT found to be 3.27 eV is very close in value to the optical band gap (2.82 eV).…”

Zn–Al layered double hydroxide prepared at different molar ratios: Preparation, characterization, optical and dielectric properties

“…5 and Table 2 show two optical band gaps (E g 1, E g 2 and E g 3) of the samples at different Zn 2 þ /Al 3 þ molar ratios. The first band gap (E g 1) can be attributed to the presence of NO 3 -groups in the LDH interlayer galleries [22,30,31]. In addition, the electronic transition of Zn-Al-LDH is a direct process from oxygen 2p to metal ns or np levels (n¼4 for Zn and n ¼3 for Al) [32].…”

Molecular salts of propranolol with dicarboxylic acids: diversity of stoichiometry, supramolecular structures and physicochemical properties

“…The present study describes the design, preparation, and selected physicochemical properties of propranolol (pro) pharmaceutical molecular salts with selected carboxylic acids (Scheme 1). Propanolol (pro) is a non-toxic, 20 nonselective β-adrenergic antagonist or simply a β-blocker. 21,22 It is used in the treatment or prevention of many disorders, including acute myocardial infarction arrhythmias, angina pectoris, hypertension, hypertensive emergencies, hyperthyroidism, migraine, pheochromocytoma, menopause, and anxiety.…”