Study of phenothiazine and N‐methyl phenothiazine by infrared, raman, 1H‐, and 13C‐NMR spectroscopies

Palafox, M. Alcolea; Gil, Manuel; Núñez, Javier; Tardajos, G.

doi:10.1002/qua.10314

Cited by 35 publications

(11 citation statements)

References 88 publications

(43 reference statements)

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“…Compared to the experimental data,18 our values were also in accordance with the average errors reported for these methods 24. The pyramidalization of the nitrogen atom is difficult to reproduce by ab initio methods, except for large basis sets that include at least two rows of “d” functions 30. However, in aniline and several aniline derivatives, AM1 seems to accurately reproduce the pyramidalization of the nitrogen atom and much better than HF and MP2 with a small basis set.…”

Section: Resultsmentioning

confidence: 99%

FTIR study of five complex β‐lactam molecules

et al. 2001

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Five monocyclic 4-benzoyl-4-phenyl-beta-lactam derivatives in carbon tetrachloride solutions were studied by FTIR spectroscopy. The Fourier self-deconvolution method was applied to enhance the resolution of the FTIR spectra. The calculated spectra of these five compounds, which were obtained by quantum mechanical methods, were compared with FTIR data. A complete assignment of the vibrational frequencies in the 4000-400 cm(-1) range was made. Several vibrations were selected as being useful to characterize the beta-lactam ring. Substituents on N1 (p-methoxyphenyl) and C3 (methyl, phenyl, maleimidyl, and phthalimidyl) on the beta-lactam ring increase the amide resonance and the planarity of the ring. The optimized geometry along with the total electric charges on the four atoms of the ring support an antibiotic action mechanism by a nucleophilic attack of the enzymes on the carbonyl carbon atom of the beta-lactam ring.

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Section: Resultsmentioning

confidence: 99%

FTIR study of five complex β‐lactam molecules

et al. 2001

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“…For instance, the band at 1724 cm –1 (CO stretching), which is common for GO and rGO, also appeared in the phen@rGO spectrum, but not in the phenothiazine spectrum. Similarly, two sharp peaks of phenothiazine shown at ∼1595 and 1572 cm –1 (CC stretching) merged into a single broad peak and stretched up to the 1550 cm –1 band (CC) of rGO . The common bands for phen and phen@rGO at ∼861, 1304, and 1550 cm –1 are assigned to C–N stretching and N–H bending vibrations, respectively .…”

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confidence: 97%

Phenothiazine–MXene Aqueous Asymmetric Pseudocapacitors

Boota

Bécuwe

Gogotsi

2020

ACS Appl. Energy Mater.

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We report here a molecular phenothiazine-based electrode as a high capacitance and long cycle life (77% retention after 80 000 cycles) pseudocapacitive organic material after hydrothermal deposition on reduced graphene oxide (rGO). Given the high stability of phenothiazine coated rGO hybrid electrodes under positive potentials, pseudocapacitive asymmetric supercapacitors were manufactured using two-dimensional titanium carbide (Ti 3 C 2 T x ) MXene as the negative electrode, which allowed expansion of the voltage window up to 1.4 V in 3 M H 2 SO 4 . The optimized asymmetric pseudocapacitors showed capacitance retention of over 80% after 30 000 cycles at 100 mV/s, which is one of the highest for aqueous asymmetric supercapacitors.

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“…Although PM3 calculates better bond lengths than AM1, it dramatically fails in the determination of the torsional angles, i.e., in the optimum conformation. Thus, e.g., in benzoic acid the COOH moiety is calculated by PM3 perpendicular to the ring plane in contrast to that observed experimentally and by ab initio methods 112. SAM1 computes better geometric parameters than AM1 but slightly worse vibrational frequencies.…”

Section: Computational Methods For the Vibrational Spectramentioning

confidence: 86%

Benzonitriles: Survey of their importance and scaling of their vibrational frequencies

Palafox

Rastogi

Mittal³

2003

Int J of Quantum Chemistry

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ABSTRACT:This work provides a short survey of the studies carried out on benzonitrile and its derivatives, with special attention on a spectroscopic point of view. The importance and main applications of these molecules are also briefly indicated. For an accurate assignment of their vibrational spectra, the scaling procedures for the wave numbers are described. For this purpose, the performance of semiempirical, ab initio, and density functional methods, with different basis sets, is determined. A "resume" of the main scaling factors to be used in the calculated wave numbers is shown. The results obtained for several benzene derivatives, and in particular for four benzonitriles, are analyzed.

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Study of phenothiazine and N‐methyl phenothiazine by infrared, raman, ¹H‐, and ¹³C‐NMR spectroscopies

Cited by 35 publications

References 88 publications

FTIR study of five complex β‐lactam molecules

FTIR study of five complex β‐lactam molecules

Phenothiazine–MXene Aqueous Asymmetric Pseudocapacitors

Benzonitriles: Survey of their importance and scaling of their vibrational frequencies

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