Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations

A new organic-organic salt, 2-aminopyridinium-4-hydroxybenzenosulfonate, has been synthesised and characterised by means of FT-IR and FT-Raman spectroscopies, differential scanning calorimetry (DSC) and single crystal X-ray crystallography. Its vibrational spectra have been discussed on the basis of quantum chemical density functional theory (DFT) calculations using the B3LYP/6-31G(d,p) approach. The role of the intermolecular interactions in this crystal is analysed. The N-H· · ·O interactions between the hydrogen atoms of the pyridinium cation and oxygen atoms of hydroxybenzenosulfonate anion built the supramolecular arrangement in three-dimensional space.

Section: Participate (N Atom and Hydrogen Atoms Move In Opposite Direcontrasting

confidence: 99%

Crystal and molecular structure of 2‐aminopyridinium‐ 4‐hydroxybenzenosulfonate—IR and Raman spectra, DFT calculations and physicochemical properties

Lorenc

Bryndal

Marchewka

et al. 2008

“…This is also supported by the literature. 30 It can be confirmed that the NH 2 rocking mode wavenumber observed at 1163 cm 1 is in agreement with the reported 26 value 1150-900 cm 1 , while the bands identified at 960 and 430 cm 1 in the infrared and Raman spectra, respectively, can be ascribed to the twisting and wagging vibrational modes of ADHP.…”

Section: Amino Group Vibrationssupporting

confidence: 87%

DFT simulations and vibrational analysis of FTIR and FT‐Raman spectra of 2‐amino‐4,6‐dihydroxypyrimidine

Krishnakumar

Prabavathi²

2008

Self Cite

This work deals with the vibrational spectroscopy of 2-amino-4,6-dihydroxy pyrimidine (ADHP) by means of quantum chemical calculations. The mid-and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational wavenumbers and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G * * methods and basis set combinations, and were scaled using various scale factors, which yielded good agreement between the observed and calculated wavenumbers. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on the scaled density functional force field. The results of the calculations were applied to simulate the infrared and Raman spectra of the title compound, which showed excellent agreement with the observed spectra.

“…The torsion mode was located at 97 cm 1 . These data are different from those proposed by Krishnakumar et al 39 for 4-amino-2,6-dichloropyridine. According to these authors, the scissoring modes are observed at 1697 cm 1 , rocking modes at 1545 cm 1 , wagging modes at 713 cm 1 and twisting ones at 234 cm 1 .…”

Section: C-nh 2 Group Vibrationscontrasting

confidence: 99%

“…Some of these vibrations have been identified by Sundaraganesan et al 36 and Krishnakumar et al 39 According to the first paper, the stretching NH 2 modes lye in the region 3300-3455 cm 1 , scissoring υ NH 2 at about 1626 cm 1 , stretching (C-NH 2 ) in the range 1312-1321 cm 1 , twisting NH 2 at 1079-cm 1 , the C-NH 2 out-of-plane and in-plane bending vibrations at 392 and 325 cm 1 , respectively. The torsion mode was located at 97 cm 1 .…”

Section: C-nh 2 Group Vibrationsmentioning

confidence: 87%

Crystal and molecular structure of 2‐amino‐5‐chloropyridinium hydrogen selenate—its IR and Raman spectra, DFT calculations and physicochemical properties

Lorenc

Bryndal

Marchewka

et al. 2008

The new organic-inorganic salt, 2-amino-5-chloropyridinium hydrogen selenate, has been synthesised and characterised by means of FT-IR, FT-Raman and single crystal X-ray crystallography. Its vibrational spectra have been discussed on the basis of quantum chemical DFT calculations using the B3LYP/6-31G(d,p) approach. The crystal and molecular structures have been compared and the role of the intermolecular interactions in this crystal has been analysed. The N-H· · ·O interactions between the hydrogen atoms of the organic cation and oxygen atoms of hydrogen selenate anion determine the supramolecular arrangement in three-dimensional space. The possible application of the studied composite material as a Raman laser has been discussed.