Browsing by Subject "QUANTUM-CHEMICAL CALCULATIONS"

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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 ...