- Excited state electronic structures and photochemistry of different oxidation states of 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS)
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The molecular structures of 2,2-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), were calculated by using time-dependent density functional theory (TDDFT) model with M062X method with 6-311G (d, p) basis set. In this work, the ABTS were theoreti
- Ji, Feixiang,Guo, Yurong,Wang, Mengqi,Wu, Zibo,Shi, Yanan,Zhao, Xiaoying,Wang, Haiyuan,Feng, Xia,Zhao, Guangjiu
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- Green and efficient synthesis of thioureas, ureas, primary: O -thiocarbamates, and carbamates in deep eutectic solvent/catalyst systems using thiourea and urea
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An efficient and general catalysis process was developed for the direct preparation of various primary O-thiocarbamates/carbamates as well as monosubstituted thioureas/ureas by using thiourea/urea as biocompatible thiocarbonyl (carbonyl) sources. This procedure used choline chloride/tin(ii) chloride [ChCl][SnCl2]2 with a dual role as a green catalyst and reaction medium to afford the desired products in moderate to excellent yields. Moreover, the DES can be easily recovered and reused for seven cycles with no significant loss in its activity. Besides, the method shows very good performance for synthesizing the desired products on a large scale.
- Bagherzadeh, Nastaran,Sardarian, Ali Reza,Inaloo, Iman Dindarloo
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supporting information
p. 11852 - 11858
(2021/07/12)
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- Tuneable Redox Chemistry and Electrochromism of Persistent Symmetric and Asymmetric Azine Radical Cations
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Molecular organic radicals have been intensively studied in the last decades, due to their interesting optical, magnetic and redox properties. Here we report the synthesis and characterisation of persistent organic radicals from one-electron oxidation of redox-active azines (RAAs), composed of two guanidinyl or related groups. By connecting two different groups together, asymmetric compounds result. In this way a series of compounds with varying redox potential is obtained that could be oxidised reversibly to the mono- and the dicationic charge states. The accessible redox states were fully determined by chemical redox reactions. The standard Gibbs free energy change for disproportionation of the radical monocation into the dication and the neutral molecule in solution, estimated from cyclovoltammetric measurements, varies between 43 and 71 kJ mol?1. While the neutral RAAs absorb predominately UV light, the radical monocations display strong absorptions covering almost the entire visible region and extending for some compounds into the NIR region. A detailed analysis of this highly reversible electrochromism is presented, and the fast switching characteristics are demonstrated in an electrochromic test device.
- Werr, Marco,Kaifer, Elisabeth,Wadepohl, Hubert,Himmel, Hans-J?rg
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supporting information
p. 12981 - 12990
(2019/11/05)
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- Highly efficient and practical method for synthesis of 2,2′-Azino-bis(3-ethyl-benzothiazoline-6-sulfonic Acid) (ABTS) and its diammonium salt
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A highly efficient and practical protocol for synthesis of 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and its diammonium salt has been carried out by six steps. On comparison of the traditional methods, the present protocol has many adv
- Chen, Junmin,Zhou, Xiaomeng,Yuan, Tangjun
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p. 3630 - 3636
(2015/08/11)
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- Sultam thioureas: Synthesis and antiviral activity against west nile virus
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The syntheses of eleven sultam thioureas, including nine new compounds, are described. These compounds were synthesized from thioureas and include the first sultam thioureas in which the two thiourea nitrogen groups are not identical. In addition, the first X-ray crystal structures of sultam thioureas and the antiviral activity of these compounds against West Nile virus (WNV) are reported. Georg Thieme Verlag Stuttgart New York.
- Feeny, Rachel M.,Le, Diane N.,Parks, Joseph W.,Epstein, Mark G.,Pagano, Joseph V.,Abbene, Albert C.,Graham, Elaina B.,Farrell, Joanna R.,McGuire, Jason R.,Zoellner, Robert W.,Valente, Edward J.,Barklis, Eric,Wood, Warren J. L.
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supporting information; experimental part
p. 301 - 305
(2012/03/08)
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- Experimental and theoretical studies on the thermal decomposition of heterocyclic nitrosimines
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A series of substituted 2-nitrosiminobenzothiazolines (2) were synthesized by the nitrosation of the corresponding 2-iminobenzothiazolines (6). Thermal decomposition of 2a-f and of the seleno analogue 7 in methanol and of 3-methyl-2-nitrosobenzothiazoline (2a) in acetonitrile, 1,4-dioxane, and cyclohexane followed first-order kinetics. The activation parameters for thermal deazetization of 2a were measured in cyclohexane (ΔH? = 25.3 ± 0.5 kcal/mol, ΔS? = 1.3 ± 1.5 eu) and in methanol (ΔH? = 22.5 ± 0.7 kcal/mol, ΔS? = -12.9 ± 2.1 eu). These results indicate a unimolecular decomposition and are consistent with a proposed stepwise mechanism involving cyclization of the nitrosimine followed by loss of N2. The ground-state conformations of the parent nitrosiminothiazoline (9a) and transition states for rotation around the exocyclic C=N bond, electrocyclic ring closure, and loss of N2 were calculated using ab initio molecular orbital theory at the MP2/6-31G* level. The calculated gas-phase barrier height for the loss of N2 from 9a (25.2 kcal/mol, MP4(SDQ, FC)/6-31G*//MP2/6-31G* + ZPE) compares favorably with the experimental barrier for 2a of 25.3 kcal/mol in cyclohexane. The potential energy surface is unusual; the rotational transition state 9a-rot-ts connects directly to the orthogonal transition state for ring-closure 9aTS. The decoupling of rotational and pseudopericyclic bond-forming transition states is contrasted with the single pericyclic transition state (15TS) for the electrocyclic ring-opening of oxetene (15) to acrolein (16). For comparison, the calculated homolytic strength of the N-NO bond is 40.0 kcal/mol (MP4(SDQ, FC)/6-31G* + ZPE).
- Bartsch,Yeh Moon Chae,Ham,Birney
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p. 7479 - 7486
(2007/10/03)
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