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111.
Leila Saedi Zahra Javanshir Salah Khanahmadzadeh Maryam Maskanati Milad Nouraliei 《Molecular physics》2020,118(7)
ABSTRACTDensity functional theory calculations were used to investigate the potential application of an AlN nanocluster in the detection of H2S, COS, CS2 and SO2 gases. In overall, the order of strength of interaction of these gases with the nanocluster is as follows: SO2 (Ead?=??17.6?kcal/mol)?>?H2S (Ead?=??14.0?kcal/mol)?>?COS (Ead?=??8.4?kcal/mol)?>?CS2 (Ead?=??4.5?kcal/mol). This indicates that by increasing the electric dipole moment, the adsorption energy becomes more negative. We found that the Al12N12 nanocluster may be a promising work function-type sensor for SO2 gas among the studied gases. Also, it is an electronic sensor for both SO2 and CS2 gases but selectively acts between them because of their different effects on the electrical conductivity. It is neither work function-type nor electronic sensor for H2S and COS gases. The AlN nanocluster benefits from a short recovery time about 7.7?s and 18.0?ms for desorption of SO2 and CS2 gases from its surface at room temperature, respectively. It is also concluded that this cluster can work at a humid environment. 相似文献
112.
An efficient and simple synthesis of α‐hydroxyphosphonates via reaction of aldehydes and ketones with dimethylphosphite in the presence of MgCl2/Et3N base system is reported. The use of readily available and easy to handle reagent MgCl2/Et3N makes this method simple, convenient, and practical. 相似文献
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An analytical method is described for the analysis of antazoline [2-(N-benzylanilinomethyl) imidazoline] using pmr. The procedure provides good quantitative results together with a very specific mean for identification of antazoline 相似文献
116.
Zahra Moulana Mousa Ghaemi Soudabeh Qasemi Khadijeh Ghassemi Mohammad R. Hasanjani Roushan 《高分子科学杂志,A辑:纯化学与应用化学》2017,54(1):30-39
There are many different strategies to decrease the incidence of infection of medical device and food related containers. One way to prevent infection is by modifying the polymers used in making the devices and containers. Incorporation of antimicrobial agents in the bulk material or in formulations of medical devices production has been considered a viable alternative for systemic application of antibiotics. In this article, preparation of a series of triazole containing polymers, poly(triazole-amide-imide)s (PTAI)s and poly(triazole-amide) (PTA)s, and their monomers are reported. These polymers were readily soluble in a variety of organic solvents, showed significant thermal properties and also viscosities in the range of 0.55–0.66 dL/g. They have been tested against a range of Gram-positive and Gram-negative pathogens. The results indicated that these novel polymers containing triazole moiety in their repeating units can effectively control Gram-positive and negative pathogens and their physic-chemical properties besides their antibacterial characteristics make them unique candidate for using in the manufacturing of the medical devices. 相似文献
117.
M.H.M. Rashid 《Journal of Mathematical Analysis and Applications》2012,385(2):1195
We give a complete reference for work cited in [M.H.M. Rashid, Property (gb) and perturbations, J. Math. Anal. Appl. 383 (1) (2011) 82–94]. 相似文献
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Ratiometric fluorescent chemosensors based on the position of ring annulation of the naphthol–thiazole moiety for quantification of zinc ions in aqueous ethanol were synthesized and investigated. It was found that sensor 3 exhibited a remarkably large red shift of 140 nm in emission upon complexation with Zn2+. A TD-B3LYP/6-31G (d,p) calculation was performed to characterize the nature of the fluorescence behavior of sensor 3 upon Zn2+ complexation. The combination of experimental and computational analyses provides a more complete understanding of the molecular level origin of these unique photophysical properties of this type of chemosensor. 相似文献
120.
We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who published an algorithm [Broer and Nieuwpoort, Theor. Chim. Acta 1988, 73, 405] to use a Fock matrix to compute a matrix element between two different determinants, which can be used for an orbital optimization. Further, Song et al. publish a misleading comparison with our VBSCF algorithm [Dijkstra and van Lenthe, J. Chem. Phys. 2000, 113, 2100; van Lenthe et al., Mol. Phys. 1991, 73, 1159] to enable them to favorably compare their algorithm with ours. We give detail timings in terms of different orbital types in the calculation and actual timings for the example cases. © 2012 Wiley Periodicals, Inc. 相似文献