N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method

Shaikhullina, R M; Hrapkovsky, G. M.; Shaikhullina, M M

doi:10.1088/1742-6596/1015/3/032125

Cited by 2 publications

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“…Experimental spectra require a serious and detailed interpretation. In recent years, quantum chemical calculations have been successfully used to solve this problem [2][3][4][5][6][7]. Previously, we conducted a detailed theoretical study of the vibrational spectra and the rotational isomerism of a number of the simplest representatives of aliphatic nitro compounds-methyl, ethyl, and n-propyl nitrate [4,5].…”

Section: Introductionmentioning

confidence: 99%

“…In recent years, quantum chemical calculations have been successfully used to solve this problem [2][3][4][5][6][7]. Previously, we conducted a detailed theoretical study of the vibrational spectra and the rotational isomerism of a number of the simplest representatives of aliphatic nitro compounds-methyl, ethyl, and n-propyl nitrate [4,5]. As a result, on the basis of comparative analysis with known experimental studies [2][3][4][5][6][7], spectral features of the conformational state of these molecules in the frequency range 10-4000 cm -1 were established.…”

Section: Introductionmentioning

confidence: 99%

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Isopropyl Nitrate Structure and Vibrational Spectrum Analysis Using Quantum-Chemical Method

Shaikhullina

2020

KEM

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Calculation of molecular structure and related vibrational spectra of the isopropyl nitrate was carried out by means of density functional theory (DFT) by employing the Gaussian 03 mathematical package. The molecular geometries were fully optimized by using the Becke's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, two energetically most favorable conformers of isopropyl nitrate - TG, GT forms were found. Calculations of the frequencies and forms of normal oscillations of the obtained forms of isopropyl nitrate are performed. The spectral features of the conformational state of isopropyl nitrate and the spectral effects of the formation of intramolecular H...ONO2 hydrogen bonds have been revealed.

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