Pub Date : 2020-10-24DOI: 10.1016/j.poly.2020.114875
E. Savinkina, I. Karavaev, M. Grigoriev
{"title":"Crystal Structures of Praseodymium Nitrate Complexes with Urea, Precursors for Solution Combustion Synthesis of Nanoscale Praseodymium Oxides","authors":"E. Savinkina, I. Karavaev, M. Grigoriev","doi":"10.1016/j.poly.2020.114875","DOIUrl":"https://doi.org/10.1016/j.poly.2020.114875","url":null,"abstract":"","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"102 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74876940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-17DOI: 10.1016/j.poly.2020.114847
Bandar A. Babgi, Khlood H. Mashat, M. Abdellattif, M. N. Arshad, Khaled A. Alzahrani, Abdullah M. Asiri, Jun Du, M. Humphrey, M. Hussien
{"title":"Synthesis, Structures, Dna-Binding, Cytotoxicity and Molecular Docking of Cubr(Pph3)(Diimine) Complexes","authors":"Bandar A. Babgi, Khlood H. Mashat, M. Abdellattif, M. N. Arshad, Khaled A. Alzahrani, Abdullah M. Asiri, Jun Du, M. Humphrey, M. Hussien","doi":"10.1016/j.poly.2020.114847","DOIUrl":"https://doi.org/10.1016/j.poly.2020.114847","url":null,"abstract":"","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74695695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-13DOI: 10.1016/J.PHYSB.2021.412815
Faeze Pakravesh, M. Izadyar, Foroogh Arkan
{"title":"Effect of Electron Donor and Acceptor on the Photovoltaic Properties of Organic Dyes for Efficient Dye-Sensitized Solar Cells","authors":"Faeze Pakravesh, M. Izadyar, Foroogh Arkan","doi":"10.1016/J.PHYSB.2021.412815","DOIUrl":"https://doi.org/10.1016/J.PHYSB.2021.412815","url":null,"abstract":"","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79675402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-09-16DOI: 10.22541/au.160027180.09333681
Dan Yu, Weiming Sun, Jing-yao Liu, Di Wu, Ying Li, Zhiru Li
Abstract The geometric structures, energetic and electronic properties of the AlBen (n = 1–12) clusters have been systemically studied by using the hybrid density functional theory [B3LYP] and coupled cluster [CCSD(T)] method. It is found that the impurity Al atom is externally bound to the host Ben framework and its maximum coordination number is six. Besides, the geometries of AlBen bear close resemblance to the minimum structures of Ben+1. The AlBe3 and AlBe8 clusters exhibit high relative stability among the AlBen clusters, which is reflected by the evolutions of average atomic binding energy, dissociation energy, second difference in energy, adsorption energy of Al, and HOMO-LUMO gap with cluster size. In comparison to the pure Ben+1 clusters, AlBen exhibit larger binding energy values, whereas they are more polarizable.
{"title":"A Systematic Study of Structures, Stability, and Electronic Properties of Alloy Clusters Alben (N = 1–12): Comparison with Pure Beryllium Clusters","authors":"Dan Yu, Weiming Sun, Jing-yao Liu, Di Wu, Ying Li, Zhiru Li","doi":"10.22541/au.160027180.09333681","DOIUrl":"https://doi.org/10.22541/au.160027180.09333681","url":null,"abstract":"Abstract The geometric structures, energetic and electronic properties of the AlBen (n = 1–12) clusters have been systemically studied by using the hybrid density functional theory [B3LYP] and coupled cluster [CCSD(T)] method. It is found that the impurity Al atom is externally bound to the host Ben framework and its maximum coordination number is six. Besides, the geometries of AlBen bear close resemblance to the minimum structures of Ben+1. The AlBe3 and AlBe8 clusters exhibit high relative stability among the AlBen clusters, which is reflected by the evolutions of average atomic binding energy, dissociation energy, second difference in energy, adsorption energy of Al, and HOMO-LUMO gap with cluster size. In comparison to the pure Ben+1 clusters, AlBen exhibit larger binding energy values, whereas they are more polarizable.","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76102056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, we constructively tune the nonlinear optical (NLO) properties of pristine phosphorene and superalkalis (Li3O) doped phosphorene by using the density functional theory (DFT). The ground state molecular geometries have been optimized using the B3LYP/631G (d, p) level of theory. Computational studies have opened up that these complexes are stable. The effects of doping on phosphorene have been thoroughly explained by density of states (DOS), vertical ionization energy (VIE), interaction energies (Eint), natural bond orbitals (NBO) analysis, and electron density difference map (EDDM) analysis. The doping of superalkali conclusively has reduced the HOMO-LOMO energy gap of pristine phosphorene, Li3O@phosphorene, and 2Li3O@phosphoren to 3.284 eV, 1.256 eV, and 2.583 eV and changed it into the n-type semiconductor. More interestingly, there has been a gradual increase in the first static hyperpolarizability (βstatic) values 115.753 au, 4118.65 au, and 659.30 au respectively. The Static second hyperpolarizability (γstatic) of the doped complexes has also been calculated from which the 2Li3O@phosphorene has the highest value of 709.329 ҳ 103 au and dipole moment (μ) in Li3O@phosphorene@Li3O also has the highest value of 7.418 D. The TD-DFT analysis has exhibited that the doped complexes have adequate transparency in the UV region that is necessary for the large NLO response and also for its feasible applications in the optoelectronics.
{"title":"Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study","authors":"A. Hanif, R. Khera, K. Ayub, J. Iqbal","doi":"10.2139/SSRN.3688585","DOIUrl":"https://doi.org/10.2139/SSRN.3688585","url":null,"abstract":"In this study, we constructively tune the nonlinear optical (NLO) properties of pristine phosphorene and superalkalis (Li3O) doped phosphorene by using the density functional theory (DFT). The ground state molecular geometries have been optimized using the B3LYP/631G (d, p) level of theory. Computational studies have opened up that these complexes are stable. The effects of doping on phosphorene have been thoroughly explained by density of states (DOS), vertical ionization energy (VIE), interaction energies (Eint), natural bond orbitals (NBO) analysis, and electron density difference map (EDDM) analysis. The doping of superalkali conclusively has reduced the HOMO-LOMO energy gap of pristine phosphorene, Li3O@phosphorene, and 2Li3O@phosphoren to 3.284 eV, 1.256 eV, and 2.583 eV and changed it into the n-type semiconductor. More interestingly, there has been a gradual increase in the first static hyperpolarizability (βstatic) values 115.753 au, 4118.65 au, and 659.30 au respectively. The Static second hyperpolarizability (γstatic) of the doped complexes has also been calculated from which the 2Li3O@phosphorene has the highest value of 709.329 ҳ 103 au and dipole moment (μ) in Li3O@phosphorene@Li3O also has the highest value of 7.418 D. The TD-DFT analysis has exhibited that the doped complexes have adequate transparency in the UV region that is necessary for the large NLO response and also for its feasible applications in the optoelectronics.","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79525849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nosrat O. Mahmoodi, Hadiseh Yazdani Nyaki, Meysam Pasandideh Nadamani
A novel tripod-chromogenic sensor contains central nucleus s-triazine and thiazolidine-2,4-dione ring (TCST) was designed, synthesized and applied as colorimetric probes in aqueous solutions of dimethyl sulfoxide (DMSO). The probe showed a highly sensitive and selective colorimetric sensor for naked-eye detection of Li+ ion, with a different color change from colorless to yellow. The probe’s detection limit (LOD) toward Li+ was found to be 1.2 μM. The result of the Job’s plot showed 1:1 stoichiometry for the interaction between tripod-chemosensor and Li-ion that this result was confirmed by 1H NMR titration experiments. The probe can also be used for biological activities depending on the results of microbial tests.
{"title":"Design and Synthesis of New Tripod-Chromogenic Sensor Based on S-Triazine and Thiazolidine-2,4-Dione Ring (TCST) for Naked-Eye Detection of Li-Ions","authors":"Nosrat O. Mahmoodi, Hadiseh Yazdani Nyaki, Meysam Pasandideh Nadamani","doi":"10.2139/ssrn.3671583","DOIUrl":"https://doi.org/10.2139/ssrn.3671583","url":null,"abstract":"A novel tripod-chromogenic sensor contains central nucleus s-triazine and thiazolidine-2,4-dione ring (TCST) was designed, synthesized and applied as colorimetric probes in aqueous solutions of dimethyl sulfoxide (DMSO). The probe showed a highly sensitive and selective colorimetric sensor for naked-eye detection of Li+ ion, with a different color change from colorless to yellow. The probe’s detection limit (LOD) toward Li+ was found to be 1.2 μM. The result of the Job’s plot showed 1:1 stoichiometry for the interaction between tripod-chemosensor and Li-ion that this result was confirmed by 1H NMR titration experiments. The probe can also be used for biological activities depending on the results of microbial tests.","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78706198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Calcio phosphate glass of Nd 3+ ions is well known for various photo (or) thermoluminescent applications. However, there is a lot of demand in biomedical technology, about high efficient photonic, thermoluminescent and bio compatible materials. In such a way, the Al x Ca y-x Nd 01 P 70 materials were synthesized and characterized by thermo, bio and photonic techniques. Structural studies suggests that the materials prepared were glassy. TL studies under different γ - irradiation dose range of Al x Ca y-x Nd 01 P 70 glasses are reported. The sample code ‘ A 5 ’ exhibiting good low AE (E ~ 0.997, E ~ 0.503 & E ~ 0.846 eV) and shape symmetry factor (~ 0.489) advised to be useful TL asset. Additionally, we have reported the results of Al 3+ ionic influence on vitro bio-activity studies of present glasses. Degradation results along with vitro bio-activity studies as a function Al 2 O 3 concentration advice sample code - A 5 is the useful biomedical resource.
磷酸钙玻璃的Nd 3+离子是众所周知的各种光(或)热发光应用。然而，生物医学技术对高效光子材料、热释光材料和生物相容性材料有很大的需求。用这种方法合成了Al x Ca y-x Nd 01 p70材料，并用热、生物和光子技术对其进行了表征。结构研究表明制备的材料是玻璃状的。本文报道了Al x Ca y x nd01 p70玻璃在不同γ辐照剂量范围下的TL研究。样本代码“a5”表现出较低的AE (E ~ 0.997, E ~ 0.503和E ~ 0.846 eV)和形状对称因子(~ 0.489)，建议作为有用的TL资产。此外，我们还报道了Al - 3+离子对现有玻璃的体外生物活性的影响。降解结果以及体外生物活性研究作为功能的al2o3浓度建议样例代码- a5是有用的生物医学资源。
{"title":"Influence of Al2o3 on Thermoluminescent, Bio Active and Elastic Properties of Nd3+ Ionic Calcio Phosphate Glasses","authors":"R. Guntu, M. Krishna, C. Rao","doi":"10.2139/ssrn.3662697","DOIUrl":"https://doi.org/10.2139/ssrn.3662697","url":null,"abstract":"Calcio phosphate glass of Nd 3+ ions is well known for various photo (or) thermoluminescent applications. However, there is a lot of demand in biomedical technology, about high efficient photonic, thermoluminescent and bio compatible materials. In such a way, the Al x Ca y-x Nd 01 P 70 materials were synthesized and characterized by thermo, bio and photonic techniques. Structural studies suggests that the materials prepared were glassy. TL studies under different γ - irradiation dose range of Al x Ca y-x Nd 01 P 70 glasses are reported. The sample code ‘ A 5 ’ exhibiting good low AE (E ~ 0.997, E ~ 0.503 & E ~ 0.846 eV) and shape symmetry factor (~ 0.489) advised to be useful TL asset. Additionally, we have reported the results of Al 3+ ionic influence on vitro bio-activity studies of present glasses. Degradation results along with vitro bio-activity studies as a function Al 2 O 3 concentration advice sample code - A 5 is the useful biomedical resource.","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"61 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84221579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the original work, for which this is a Supplement, I presented analogies of the genetic and chemical code (Rakočević 2018b, in relation to the source work from 1991). (Further: instead of "Rakočević" I use the abbreviation "MMR".) There I gave three Tables of the Periodic System of the Elements (PSE) in which I dealt with the problem of stable and unstable elements; in the sense that an unstable element is one that possesses at least one primordially unstable isotope, while elements that do not possess such isotopes are stable. I have shown that for the number of stable and the number of unstable elements there are strict regularities and a strict law; the same law that is valid for the association of codons to more complex and to less complex amino acids in the genetic code. I have not dealt with the question of the number of stable and the number of unstable isotopes, what I do now in this Supplement. [An expanded version of the original paper whose Supplement this is: OSF Preprint DOI 10.31219/osf.io/mxecj]
在原始作品中，我提出了遗传和化学密码的类比(rako eviki 2018b，与1991年的源作品有关)。(进一步说:我用缩写“MMR”来代替“rako eviki”。)在那里，我给出了三个元素周期系统表(PSE)，其中我处理了稳定元素和不稳定元素的问题;在这个意义上，不稳定元素是具有至少一种原始不稳定同位素的元素，而不具有这种同位素的元素是稳定的。我已经证明了稳定元素和不稳定元素的数量有严格的规律和严格的规律;同样的规律也适用于密码子与遗传密码中较复杂或较不复杂的氨基酸的结合。我没有处理稳定同位素和不稳定同位素数量的问题，我现在在这个补充中所做的。[原论文的扩展版本，补充如下:OSF Preprint DOI 10.31219/ OSF .io/mxecj]
{"title":"Analogies of Genetic and Chemical Code. Supplement 1","authors":"Miloje M. Rakocevic","doi":"10.31219/osf.io/34c8n","DOIUrl":"https://doi.org/10.31219/osf.io/34c8n","url":null,"abstract":"In the original work, for which this is a Supplement, I presented analogies of the genetic and chemical code (Rakočević 2018b, in relation to the source work from 1991). (Further: instead of \"Rakočević\" I use the abbreviation \"MMR\".) There I gave three Tables of the Periodic System of the Elements (PSE) in which I dealt with the problem of stable and unstable elements; in the sense that an unstable element is one that possesses at least one primordially unstable isotope, while elements that do not possess such isotopes are stable. I have shown that for the number of stable and the number of unstable elements there are strict regularities and a strict law; the same law that is valid for the association of codons to more complex and to less complex amino acids in the genetic code. I have not dealt with the question of the number of stable and the number of unstable isotopes, what I do now in this Supplement. [An expanded version of the original paper whose Supplement this is: OSF Preprint DOI 10.31219/osf.io/mxecj]","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89057687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-05-20DOI: 10.1016/j.poly.2020.114706
M. Davydova, I. Bagryanskaya, Irina A. Bauer, M. Rakhmanova, V. Morgalyuk, V. Brel, A. Artem’ev
{"title":"Green- and Red-Phosphorescent Mn(Ii) Iodide Complexes Derived from 1,3-Bis(Diphenylphosphinyl)Propane","authors":"M. Davydova, I. Bagryanskaya, Irina A. Bauer, M. Rakhmanova, V. Morgalyuk, V. Brel, A. Artem’ev","doi":"10.1016/j.poly.2020.114706","DOIUrl":"https://doi.org/10.1016/j.poly.2020.114706","url":null,"abstract":"","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"126 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79525547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Glucose amine‐functionalized silica‐coated NiFe2O4 nanoparticles (NiFe2O4@Sio2nPr@glucose amine) were synthesized and characterized by transmission electron microscope (TEM), Field emission scanning electron microscope (FE-SEM), fourier transform infrared spectroscopy (FT-IR), vibrating sample magnetometry (VSM), X-ray powder diffraction (XRD) and X-ray spectroscopy (EDX). NiFe2O4@SiO2nPr@glucose amine supply an eco-friendly procedure for the synthesis of 1,3-oxazine-2-thiones through three-component grinding reaction of various aldehydes, thiourea, and α-naphthol or β-naphthol in accordance with green chemistry rules. These compounds were obtained in high yields and short reaction times. The catalyst could be easily recovered and reused for six cycles with almost consistent activity. The structures of the synthesized Aryl naphtho[1,3]oxazine-2-thione compounds were confirmed by 1H NMR, 13C NMR and FTIR spectral data and elemental analyses.
{"title":"NiFe 2O 4@Sio 2 nPr@Glucose Amine Nanoparticles as a Green and Magnetically Separable Catalyst for the Grinding Synthesis of Aryl Naphtho[1,3]Oxazine-2-Thiones","authors":"M. Nikpassand, Shokoufeh Azmoudeh","doi":"10.2139/ssrn.3589135","DOIUrl":"https://doi.org/10.2139/ssrn.3589135","url":null,"abstract":"Glucose amine‐functionalized silica‐coated NiFe2O4 nanoparticles (NiFe2O4@Sio2nPr@glucose amine) were synthesized and characterized by transmission electron microscope (TEM), Field emission scanning electron microscope (FE-SEM), fourier transform infrared spectroscopy (FT-IR), vibrating sample magnetometry (VSM), X-ray powder diffraction (XRD) and X-ray spectroscopy (EDX). NiFe2O4@SiO2nPr@glucose amine supply an eco-friendly procedure for the synthesis of 1,3-oxazine-2-thiones through three-component grinding reaction of various aldehydes, thiourea, and α-naphthol or β-naphthol in accordance with green chemistry rules. These compounds were obtained in high yields and short reaction times. The catalyst could be easily recovered and reused for six cycles with almost consistent activity. The structures of the synthesized Aryl naphtho[1,3]oxazine-2-thione compounds were confirmed by 1H NMR, 13C NMR and FTIR spectral data and elemental analyses.","PeriodicalId":19542,"journal":{"name":"Organic Chemistry eJournal","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84773836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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