Exploring and modeling the ion mobility spectrometry of perindopril: Example of protonation-dissociation reactions in large molecules

The current research is constructed for considering the chemical ionization and dissociation of perindopril in the positive mode of corona discharge ion mobility spectrometry. Four product ion peaks are observed in the ion mobility spectrum of perindopril erbumine at the cell temperature of 473 K. These peaks are assigned through the obtained intensity variation analysis in the ion mobility spectra over the elapsed time accompanied by the calculations backed by the validated density functional theory (DFT). In this regard, the most stable ionic species associated with each peak and the corresponding reliable generation pathways are found by the well-confirmed meta hybrid density functional method, M06-2X. The peaks are assigned to the protonated perindopril and its dissociation products, including counter ion and the related fragment ions. However, the structures of the neutral perindopril in the gas phase are thoroughly assessed to find a more stable one. The predicted chemical ionization products by the theory are in excellent agreement with our presented experiment here. Theoretical evaluations demonstrated that the production of a fragment by dissociation process occurs when perindopril gets a proton from the ionization region. Also, without protons, there is no dissociation process. Therefore, our mechanism investigated here is the proton transfer one. All possible sites of perindopril are considered theoretically for protonation along with their possible reactions. In addition to the computed PES, the assigned ions for obtained spectra are confirmed by the computed equilibrium constants and rate constants. Our theoretical results show that the peak of the main fragment is for M-CH₃CH₂OH produced by a reaction pathway involving no barrier. This study opens new perspectives in interpreting large molecules spectra for future studies.     

Synthesis and Spectral Characteristics of Novel Fluorescent Dyes Based on Pyrimido[4,5‐d] [1,2,4]triazolo[4,3‐a]pyrimidine

Different derivatives of a novel heterocyclic system, i.e., pyrimido[4,5‐d] [1,2,4]triazolo[4,3‐a]pyrimidine, are synthesized in moderate‐to‐good yields. These compounds exhibit excellent photochromism upon photoirradiation. The photophysical characterizations of these new compounds were evaluated by UV/VIS absorption and fluorescence emission studies. The emission spectra in various solvents are also presented and discussed. The changes are due to the intramolecular H‐bonding of pyrimido‐triazolo‐pyrimidine with H₂O, and photoinduced electron and general solvent effect. These compounds display high fluorescence quantum yields and are reported as new fluorophores.     

Type-II superlattice dual-band LWIR imager with M-barrier and Fabry-Perot resonance

We report a high performance long-wavelength IR dual-band imager based on type-II superlattices with 100% cutoff wavelengths at 9.5 μm (blue channel) and 13 μm (red channel). Test pixels reveal background-limited behavior with specific detectivities as high as ~5×1011 Jones at 7.9 μm in the blue channel and ~1×1011 Jones at 10.2 μm in the red channel at 77 K. These performances were attributed to low dark currents thanks to the M-barrier and Fabry-Perot enhanced quantum efficiencies despite using thin 2 μm absorbing regions. In the imager, the high signal-to-noise ratio contributed to median noise equivalent temperature differences of ~20 milli-Kelvin for both channels with integration times on the order of 0.5 ms, making it suitable for high speed applications.     

Al(HSO4)3: an efficient and heterogeneous reusable catalyst for the synthesis of 1-amidoalkyl-2-naphthols under thermal solvent-free conditions

An efficient green protocol for the synthesis of 1-amidoalkyl-2-naphthols using a three-component, one-pot condensation reaction of 2-naphthol, aromatic aldehyde and amides in the presence of Al(HSO₄)₃ as heterogeneous catalyst under thermal solvent-free conditions has been described. The present procedure offers advantages such as shorter reaction times, simple work-up procedure, excellent yields, recovery and reusability of catalyst.     

One‐pot synthesis of highly functionalized benzo [1,3] thiazine from isocyanides,aniline, and heterocumulene via Cu‐catalyzed intramolecular C‐H activation reactions

A one‐pot synthesis of functionalized benzo thiazine derivatives via a Cu‐catalyzed, multicomponent reaction of isocyanides, aniline, and heterocumulenes in acetonitrile at room temperature was developed. Transition metal‐catalyzed activation of C‐H bonds under mild copper‐catalytic reaction conditions, using simple and available starting materials, also obtaining a pure product with high yield without applying column chromatography are the major advantages of the applied method among the other ones used for this purpose. The structures are confirmed spectroscopically (¹H‐ and ¹³C‐NMR, IR, and EI‐MS) and through elemental analyses.     

Low irradiance background limited type-II superlattice MWIR M-barrier imager

We report a type-II superlattice mid-wave infrared 320×256 imager at 81 K with the M-barrier design that achieved background limited performance (BLIP) and ～99% operability. The 280 K blackbody's photon irradiance was limited by an aperture and a band-pass filter from 3.6 μm to 3.8 μm resulting in a total flux of ～5×10(12) ph.cm(-2).s(-1). Under these low-light conditions, and consequently the use of a 13.5 ms integration time, the imager was observed to be BLIP thanks to a ～5 pA dark current from the 27 μm wide pixels. The total noise was dominated by the photon flux and read-out circuit which gave the imager a noise equivalent input of ～5×10(10) ph.cm(-2).s(-1) and temperature sensitivity of 9 mK with F/2.3 optics. Excellent imagery obtained using a 1-point correction alludes to the array's uniform responsivity.     

Some Comments on the Conformations of Methyl Phenyl Sulfides,Sulfoxides and Sulfones

¹³C-NMR. and He (Iα) photoelectron spectra of alkyl phenyl sulfides, sulfoxides and sulfones have been used to probe how their conformations depend on the size of the alkyl groups R. The results are interpreted to indicate that in the sulfides the S, R-bond is twisted out of the planar conformation with increasing size of the alkyl group, whereas in the sulfoxides and sulfones the preferred conformation with the S, R-bond perpendicular to the phenyl group plane seems to be independent of the size of R. These conclusions are in agreement with previous work on the alkyl phenyl sulfides and provide strong support for previous conjectures concerning the preferred conformations of alkyl phenyl sulfoxides and sulfones.