A vibrational spectroscopic investigation on benzocaine molecule

Balci, K.; Akyüz, Sevim

doi:10.1016/j.vibspec.2008.02.001

Cited by 46 publications

(20 citation statements)

References 38 publications

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“…These vibrations have revealed to be mixed type of vibrations as given in Table 3. In general, B3LYP/6-31++G(d,p) level of calculation with dual scaling factors used in this study [43] provided reasonable agreement with the experimental findings. The results obtained in this study also indicate that B3LYP/6-31++G(d,p) method is reliable and it makes easier the understanding of vibrational spectrum and structural parameters of 2,4-dmpba.…”

Section: Vibrational Studies Of 24-dmpbasupporting

confidence: 80%

DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid

Alver

2011

Comptes Rendus. Chimie

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Section: Vibrational Studies Of 24-dmpbasupporting

confidence: 80%

DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid

Alver

2011

Comptes Rendus. Chimie

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“…23,25 The benzocaine spectrum (Figure 4c) showed the characteristic bands at 3450-3200 cm -1 (NH 2 ), 2983 cm -1 (aromatic C-H), 1679 cm -1 (carbonyl), 1272 cm -1 (n E (CC,CO)), 1171 and 845 cm -1 (C-H), 770 and 700 cm -1 (C=O). 27 The boric acid spectrum (Figure 4d) showed the characteristic broad bands centered at 3200 cm -1 (O-H stretching), between 1550 and 1300 cm -1 (B-O stretching), between 1210 and 1170 cm -1 (B-O-H bending), between 720 and 680 cm -1 (O-H twisting), between 645 and 620 cm -1 (BO 3 bending), and a narrow and more intense peak at 543 cm -1 (O-B-O bending). 28 …”

Section: Atr-ftir Spectra Of Cocaine and Adulterantsmentioning

confidence: 99%

“…512 770 and 700 cm -1 (C=O). 27 The boric acid spectrum (Figure 4d) showed the characteristic broad bands centered at 3200 cm -1 (O-H stretching), between 1550 and 1300 cm -1 (B-O stretching), between 1210 and 1170 cm -1 (B-O-H bending), between 720 and 680 cm -1 (O-H twisting), between 645 and 620 cm -1 (BO 3 bending), and a narrow and more intense peak at 543 cm -1 (O-B-O bending). 28 An exploratory PCA model for the ATR-FTIR data By observing Figures 2-4, it can be noted that some parts of the spectra, such as the regions above 3600 cm -1 and between 1800 and 2300 cm -1 , present no significant absorption from the cocaine forms or the main adulterants.…”

mentioning

confidence: 99%

Analysis of seized cocaine samples by using chemometric methods and FTIR spectroscopy

Rodrigues¹,

Cardoso²,

Andrade³

et al. 2013

J. Braz. Chem. Soc.

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O objetivo deste trabalho foi desenvolver uma metodologia quimiométrica para descrever o perfil químico de amostras de cocaína apreendidas no estado de Minas Gerais (Brasil). A identificação de adulterantes e a quantificação do teor de cocaína foram feitas por cromatografia gasosa acoplada à espectrometria de massa (GC-MS). Espectros de 91 amostras foram obtidos por espectroscopia no infravermelho usando refletância total atenuada (ATR-FTIR), e utilizados na construção de um modelo de análise de componentes principais (PCA). A primeira componente principal (PC1) discriminou as amostras de maior pureza das mais diluídas/adulteradas, nas quais foram identificadas lidocaína, cafeína e benzocaína. PC2 discriminou a forma química da cocaína, cloridrato ou base. Além disso, dois modelos supervisionados discriminantes (mínimos quadrados parciais para análise discriminante, PLS-DA) foram desenvolvidos para classificar as amostras em função de sua diluição (abaixo e acima de 15% m/m) e de sua forma química, apresentando taxas de acerto que variaram entre 83 e 97%. Os modelos de classificação constituem uma ferramenta simples, rápida e não destrutiva, de grande valor para peritos forenses e investigadores criminais.The aim of this article was to develop a chemometric methodology for determining the chemical profile of cocaine samples seized in Minas Gerais State, Brazil. The adulterant detection and the cocaine determination were performed by gas chromatography-mass spectrometry (GC-MS). Spectra of 91 samples were obtained by attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) and used to build an exploratory principal component analysis (PCA) model. The first principal component (PC1) discriminated samples of more purity from the more diluted/adulterated ones, which were characterized by the presence of lidocaine, caffeine and benzocaine. PC2 discriminated the two chemical forms of cocaine, hydrochloride and base. In addition, two supervised discriminant partial least-squares models (partial least-squares discriminant analysis, PLS-DA) were developed for classifying the samples according to dilution (above and below 15% m/m) and chemical form, with a rate of success that varied between 83 and 97%. The classification models constitute a simple, rapid and non-destructive tool, of great value for both forensic experts and criminal investigators. Keywords: illicit drugs, MID infrared, principal component analysis, cocaine, chemometrics IntroductionCocaine is an alkaloid extracted from plants of the genera Erythroxylum (E. novagranatense and E. coca). United Nations Office on Drugs and Crime (UNODC) considers cocaine, after heroin, the second most problematic drug worldwide in terms of negative health consequences and probably the most problematic drug in terms of trafficking-related violence. Estimates suggest that 440 t of pure cocaine were consumed in the world in 2009, which would be in line with a total production estimate of 1,111 t, wholesale purity-adjusted seizures Analysis of Seized Cocain...

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“…The reason for the higher frequencies may be the systematic errors, exclusion of anharmonicity, partially involved correlation energy and trimmed basis sets [19]. Therefore, values of 0.983 and 0.958 were used for frequencies lower and higher than 1700 cm ¡1 , respectively, for scaling the calculated values with B3LYP/6-311++G(d,p) basis set [20,21]. The most important experimental and calculated IR spectral bands of the compounds are listed in Table IV tions at 1265 and 1267 cm ¡1 .…”

Section: Ft-ir Spectramentioning

confidence: 99%

Spectroscopic Properties and Quantum Chemical Calculations of Novel Diimine Molecules and their Mononuclear Cu(II) Complexes

Dede

Görgülü

2018

Acta Phys. Pol. A

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Two novel Schiff base ligands, 2, 2 I -((pentane-2,4-diylidene)bis(azanylylidene))bis(4-chlorophenol) and 2, 2 I -((pentane-2,4-diylidene)bis(azanylylidene))bis(4-methylphenol) were prepared by condensation reaction of acetylacetone with 2-amino-4-chlorophenol and 2-amino-4-methylphenol, respectively. Mononuclear Cu(II) complex of each ligand was also synthesized. These compounds were characterized by elemental analyses, inductively coupled plasma optical emission spectrometry, the Fourier transform infrared spectra, UV-Vis, molar conductivity, and magnetic susceptibility measurements. The ligands have been further characterized by 1 H-and 13 C-NMR. The results suggest that the metal complexes of the ligands have a metal:ligand ratio of 1:1 and the Cu(II) ions are coordinated by the phenolic oxygen atoms and imine nitrogen atoms of the ligands. Moreover, the quantum chemical calculations of the compounds have been performed using the density functional theory. It has been found that the calculated spectroscopic values are in a good agreement with experimental data.

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A vibrational spectroscopic investigation on benzocaine molecule

Cited by 46 publications

References 38 publications

DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid

DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid

Analysis of seized cocaine samples by using chemometric methods and FTIR spectroscopy

Spectroscopic Properties and Quantum Chemical Calculations of Novel Diimine Molecules and their Mononuclear Cu(II) Complexes

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