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Can I read 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 on EtoBox?
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 by Seda Gunesdogdu Sagdinc; Banu Kevser Akcay; Salih Zeki Yildiz; Ilknur Baldan Isik is a Materials Science article available to read on EtoBox.
What is 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 about?
Single crystal of 5-nitro-2-oxindole was obtained and fully characterized by X-ray structure determination, vibrational frequencies, and UV-Vis analysis. X-ray study indicated that the crystal belongs to monoclinic crystal system with P12 1 /n1 space group. Hirshfeld surface analysis was performed for the graphical visualization of the several short intermolecular interactions on the molecular surface. This analysis showed that the major contribution for the crystal structure was the O•••H (44.9 %) interaction. The 2D fingerprint plot supplies percentage contribution of each atom-to-atom interactions. The non-covalent interactions (NCI) analysis was used to investigate weak interactions of atoms in the 5-nitro-2-oxindole. The investigation of influence of the dimeric molecular structure of 5N2Ox onto the solubility was examined in methanol, THF and benzene by using UV-Vis spectra. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of 5-nitro-2-oxindole have been investigated using Density Functional Theory (DFT) method with B3LYP/6-311++G(d,p) level. The electronic properties of the t
Who reads 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?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Seda Gunesdogdu Sagdinc; Banu Kevser Akcay; Salih Zeki Yildiz; Ilknur Baldan Isik
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2021
- Language
- EN
- Field
- Materials Science (Physical Sciences)