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In this paper, based on the D-π-A structure model, carbazole and phenimidazole groups were used as the building blocks of blue molecules, and p-aminobenzonitrile and m-aminobenzonitrile were added to the N (1) position of imidazole, respectively. Synthesized two novel blu-ray molecular 4 - (2 - (4 ’- (3, 6-2 tertiary butyl - 9 h - carbazole - 9 - base) - [1, 1’ - biphenyls] - 4 - base) 1 h - fe and [9, 10 - d] imidazole - 1 - base) phenyl nitrile (NCPPIM - CzBu 1) and 3 - (2 - (4 ’- (3, 6-2 tertiary butyl - 9 h - carbazole - 9 - base) - [1, 1’ - biphenyls] - 4 -) 1 h - fe and imidazole [9, 10 - d] - 1 - base) phenyl nitrile (NCPPIM - CzBu 2). The experimental results showed that the cyanoide-linked molecule (NCPPIM-CzBu 2) exhibited higher T g and fluorescence quantum yield than the cyanoide-para-linked molecule (NCPPIM-CzBu 1). The fluorescence quantum yield of NCPPIM-CzBu 2 is 49 % higher than that of NCPPIM-CzBu 1. It shows that the proper selection of para-position and intersite of cyanogen groups plays an important role in the synthesis of blue molecules with good properties, and provides a new way for the synthesis of novel blue molecules.

Raising the charging voltage and employing high‐capacity cathodes like lithium cobalt oxide (LCO) are efficient strategies to expand battery capacity. High voltage, however, will reveal major issues such as the electrolyte's low interface stability and weak electrochemical stability. Designing high‐performance solid electrolytes from the standpoint of substance genetic engineering design is consequently vital. In this instance, stable SEI and CEI interface layers are constructed, and a 4.7 V high‐voltage solid copolymer electrolyte (PAFP) with a fluoro‐cyanogen group is generated by polymer molecular engineering. As a result, PAFP has an exceptionally broad electrochemical window (5.5 V), a high Li+ transference number (0.71), and an ultrahigh ionic conductivity (1.2 mS cm−2) at 25 °C. Furthermore, the Li||Li symmetric cell possesses excellent interface stability and 2000 stable cycles at 1 mA cm−2. The LCO|PAFP|Li batteries have a 73.7% retention capacity after 1200 cycles. Moreover, it still has excellent cycling stability at a high charging voltage of 4.7 V. These characteristics above also allow PAFP to run stably at high loading, showing excellent electrochemical stability. Furthermore, the proposed PAFP provides new insights into high‐voltage resistant solid polymer electrolytes. A 4.7 V high‐voltage solid copolymer electrolyte (PAFP) containing fluoro‐cyanogen group with ultrahigh ionic conductivity (1.2 mS cm−2) at 25 °C, high Li+ transference number (0.71) and superior electrochemical window (5.5 V), is designed and synthesized by polymer molecular engineering. These allow superior interface stability (2000 h at 1 mA cm−2), and ultra‐stable long‐cycle performance under high voltage and high loading.

The adsorption of cyanogen fluoride and chloride gas molecules on red phosphorene (RP) nanosheet was investigated using the first-principles calculation. We confirmed the geometric solidity of RP nanosheet using the formation energy and the energy band gap is detected to be 0.72 eV. The most stable adsorption configurations of cyanogen halides are studied by energy band gap variation, Bader charge transfer, and adsorption energy. We observed the physisorption type of interaction upon exposure of cyanogen halides on RP nanosheet. Furthermore, the band gap structure along with the density of states spectrum indicates the physisorption of cyanogen halide on RP nanosheet. The variation in the band gap upon adsorption leads to modify the resistance of RP nanosheet. The findings show that RP nanosheets can be used to detect the presence of cyanogen chloride and fluoride. Graphical Abstract

We report the first detection in the interstellar medium of N-cyanomethanimine (H2CNCN), the stable dimer of HCN of highest energy and the most complex organic molecule identified in space containing the prebiotically relevant NCN backbone. We have identified a plethora of a-type rotational transitions with 3 ≤ J up ≤ 11 and K a ≤ 2 that belong to this species toward the Galactic center G+0.693-0.027 molecular cloud, the only interstellar source showing the three cyanomethanimine isomers (including the Z- and E-isomers of C-cyanomethanimine, HNCHCN). We have derived a total column density for H2CNCN of (2.9 ± 0.1) × 1012 cm−2, which translates into a total molecular abundance with respect to H2 of (2.1 ± 0.3) × 10−11. We have also revisited the previous detection of E- and Z-HNCHCN and found a total C/N-cyanomethanimine abundance ratio of 31.8 ± 1.8 and a Z/E-HNCHCN ratio of 4.5 ± 0.2. While the latter can be explained on the basis of thermodynamic equilibrium, chemical kinetics are more likely responsible for the observed C/N-cyanomethanimine abundance ratio, where the gas-phase reaction between methanimine (CH2NH) and the cyanogen radical (CN) arises as the primary formation route.

The influence of buffer type, co-solvent type, and acyl chain length was investigated for the enantioselective hydrolysis of racemic 4-arylbut-3-en-2-yl esters using Lecitase™ Ultra (LU). Immobilized preparations of the Lecitase™ Ultra enzyme had significantly higher activity and enantioselectivity than the free enzyme, particularly for 4-phenylbut-3-en-2-yl butyrate as the substrate. Moreover, the kinetic resolution with the immobilized enzyme was achieved in a much shorter time (24–48 h). Lecitase™ Ultra, immobilized on cyanogen bromide-activated agarose, was particularly effective, producing, after 24 h of reaction time in phosphate buffer (pH 7.2) with acetone as co-solvent, both (R)-alcohols and unreacted (S)-esters with good to excellent enantiomeric excesses (ee 90–99%). These conditions and enzyme were also suitable for the kinetic separation of racemic (E)-4-phenylbut-3-en-2-yl butyrate analogs containing methyl substituents on the benzene ring (4b,4c), but they did not show any enantioselectivity toward (E)-4-(4’-methoxyphenyl)but-3-en-2-yl butyrate (4d).

The electronic sensitivity and adsorption behavior toward cyanogen halides (X–CN; X = F, Cl, and Br) of a B 12 N 12 nanocluster were investigated by means of density functional theory calculations. The X-head of these molecules was predicted to interact weakly with the BN cluster because of the positive σ-hole on the electronic potential surface of halogens. The X–CN molecules interact somewhat strongly with the boron atoms of the cluster via the N-head, which is accompanied by a large charge transfer from the X–CN to the cluster. The change in enthalpy upon the adsorption process (at room temperature and 1 atm) is about −19.2, −23.4, and −30.5 kJ mol −1 for X = F, Cl, and Br, respectively. The LUMO level of the BN cluster is largely stabilized after the adsorption process, and the HOMO–LUMO gap is significantly decreased. Thus, the electrical conductivity of the cluster is increased, and an electrical signal is generated that can help to detect these molecules. By increasing the atomic number of X, the signal will increase, which makes the sensor selective for cyanogen halides. Also, it was indicated that the B 12 N 12 nanocluster benefits from a short recovery time as a sensor.

Cyanogen gas has been reported to be poisonous and poses a great threat to human life when been exposed to its high concentration. Hence, the need to develop sensor materials that have the potential of detecting cyanogen gas is aroused. In this work, using the density functional theory (DFT)-based HSE, M06-2X, PBE0, and ωB97X-D/6-311G +  + (d, p) functionals, the adsorption behaviour of cyanogen gas (CNG) on aluminium nitride (ALN), gallium-doped aluminium nitride (Ga@ALN), indium-doped aluminium nitride (In@ALN), and thallium-doped aluminium nitride (Tl@ALN) nanotubes as a sensor material was investigated. The calculation revealed that cyanogen gas was weakly adsorbed in the complex CNG@TlAlN with adsorption energy (− 23.01 kcal/mol), while stronger adsorption were observed for CNG@AlN (− 23.71 kcal/mol), CNG@InAlN (− 23.63 kcal/mol), and CNG@GaAlN (− 23.52 kcal/mol) at PBE0 functional. The HOMO–LUMO analysis calculations revealed that the complex CNG@InAlN (Eg = 0.2993 eV) has the highest conductivity and sensitivity. QTAIM and NCI examination revealed that the hydrogen bonding demonstrated a significant role in the interaction between the cyanogen gas and all the nanotubes. And, that CNG@AlN (− 67.861 kcal/mol) and CNG@InAlN (− 66.767 kcal/mol) have higher binding energy than other complexes. Based on these theoretical findings, it can be concluded that CNG@AlN and CNG@InAlN nanotubes are promising sensor materials for detecting cyanogen gas.

The investigation into conducting organic polymers and cyanogen halides (COPs-CNX) complexes’ optimization at the M06-2X/6-31+G(d) level, alongside subsequent analyses, provides valuable insights into the interaction mechanisms between COPs and CNX molecules. The basis set superposition error (BSSE)–corrected interaction energies emphasize the pronounced strength of electrostatic interaction within polyaniline and cyanogen halides (PANI ES-CNX) complexes. Conversely, poly(3,4-ethylenedioxythiophene) (PEDOT), polypyrrole (PPy), and polythiophene (PTh) exhibit weak interactions with CNX. Natural bond orbital (NBO) analysis confirms strong interactions between CNX and PANI ES through nitrogen sites, while halogen sites mediate interactions between CNX and PEDOT, PPy, and PTh. Charge transfer analysis underscores increased transfer within PANI ES-CNX complexes, indicating a stronger interaction. Topological analysis reveals non-covalent electrostatic interactions between COPs and CNX, notably stronger in PANI ES-CNX complexes. The outcomes position PANI ES as a promising candidate for CNX sensing, particularly in CNBr detection. Furthermore, this study computes the recovery time for COPs-CNX complexes, further contributing to the understanding of their applicability in sensing applications.

The widespread and frequent use of hydrogen cyanide (HCN), cyanogen fluoride (FCN) and cyanogen chloride (CNCl) in commercial scenarios is causing harm to the environment and all living beings. This study explores the adsorption properties of HCN, FCN, and CNCl on various types of graphene, including pristine graphene (PG), graphene with mono-vacancies (MVG), and graphene doped with pyridine-like nitrogen (PNG), using density functional theory (DFT). The parallel and perpendicular modes are used for the interaction of adsorbate over the adsorbent. It is found that the HCN/FCN/CNCl shows favourable physisorption over the PG/MVG/PNG with a small adsorption energy and minimal charge transfer. In this case, there is no formation of direct bonds between the adsorbate and the adsorbent. This computational work also investigates the adsorption capacity of Fe-MVG and Fe-PNG to hazardous gases HCN, FCN and CNCl along with their structural properties like bond length, bond order and electronic properties such as density of state, partial density of state, band gap and electron density deference plot. The adsorption capacity of intrinsic graphene can be improved by introducing defects and doping with iron (Fe) metal atoms.

As a broad-spectrum antibiotic, tetracycline (TC) has been continually detected in soil and seawater environments, which poses a great threat to the ecological environment and human health. Herein, a black graphitic carbon nitride (CN-B) photocatalyst was synthesized by the one-step calcination method of urea and phloxine B for the degradation of tetracycline TC in seawater under visible light irradiation. The experimental results showed that the photocatalytic degradation rate of optimal CN-B-0.1 for TC degradation was 92% at room temperature within 2 h, which was 1.3 times that of pure CN (69%). This excellent photocatalytic degradation performance stems from the following factors: (i) ultrathin nanosheet thickness reduces the charge transfer distance; (ii) the cyanogen defect promotes photogenerated carriers’ separation; (iii) and the photothermal effect of CN-B increases the reaction temperature and enhances the photocatalytic activity. This study provides new insight into the design of photocatalysts for the photothermal-assisted photocatalytic degradation of antibiotic pollutants.