Feasibility of using the anode functionalized with Calix[4]pyridine in lithium and sodium atom/ion batteries: DFT study

Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes

“…45 The effect of doping of alkali metal atoms (Li, Na, and K) on the structural, electrical, and nonlinear optical properties of CX [4] has also been studied. 46 The polarizability and first hyperpolarizability of the CX [4] molecule are dramatically enhanced by alkali metal atoms. The Li@calix [4]arene complex has the greatest increase in NLO response (9.3 Â 10 4 a.u.).…”

Calix-like molecules with outstanding optical properties designed based on the Aza- BODIPY molecule: a DFT study

“…Fluorescent dyes have a wide range of applications in various pharmaceutical, medical [7], and solar cell industries [8] due to the range of light absorption in the visible and infrared spectra as biological and chemical sensors [9]. The possibility of using pyridine functionalized anodes in lithium and sodium ions batteries using DFT calculations was explored [10]. Based on the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) molecule, calix-like structures with remarkable electrical and optical properties were designed, as the number of BODIPY units in the BODIPY calix [n] structure increases, the strength of the hydrogen bond in its smaller rings increases [11].…”