Browsing by Subject "NORMAL-COORDINATE ANALYSIS"

Now showing items 1-2 of 2

A theoretical investigation on hirshfeld surface, IR., UV-Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(L-proline)zinc(II)

Boudjenane, FZ; Benyahlou, ZD; Belhachemi, MHM; Boukabcha, N; Tamer, Ö; Yahiaoui, S; Atalay, Y; Tarcan, E; Chouaih, A (2023)

This study presents quantum chemical computations and in silico molecular docking for a Zn(II) complex from the proline derivative family, with the chemical formula C10H18Br2N2O4Zn, while the synthesis involved a mixture ...
Single-crystal X-ray structural characterization, Hirshfeld surface analysis, electronic properties, NBO, and NLO calculations and vibrational analysis of the monomeric and dimeric forms of 5-nitro-2-oxindole

Sagdinc, Seda Gunesdogdu; Akcay, Banu Kevser; Yildiz, Salih Zeki; Isik, Ilknur Baldan (ROYAL SOC CHEMISTRY, 2021)

A single crystal of 5-nitro-2-oxindole was obtained and fully characterized by X-ray structural determination, vibrational frequencies, and UV-vis analysis. An X-ray study indicated that the crystal belongs to a monoclinic ...