Heteroatom Chemistry最新文献_第9页

Alkali endohedrals of C24(BN)12 heterofullerenes: A DFT aqueous phase study C24(BN)12杂富勒烯的碱内生体:DFT水相研究

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-09-11 DOI: 10.1002/hc.21435

Nima Karachi, Asadollah Boshra

引用次数: 2

1,2-Silyl migration in 1-halonaphthalenes catalyzed by I2 I2催化1-卤代萘中1,2-Silyl的迁移

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-09-11 DOI: 10.1002/hc.21434

Tomomi Shimizu, Shogo Morisako, Yohsuke Yamamoto, Atsushi Kawachi

引用次数: 1

Interaction of triorganotin(IV) moiety with quinolone antibacterial drug ciprofloxacin: Synthesis, spectroscopic investigation, electronic structure calculation, and biological evaluation 三有机萘（IV）与喹诺酮类抗菌药物环丙沙星的相互作用：合成、光谱研究、电子结构计算和生物学评价

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-08-14 DOI: 10.1002/hc.21433

Rachana Joshi, Swatantra K. Yadav, Hirdyesh Mishra, Nidhi Pandey, Ragini Tilak, Sandeep Pokharia

{"title":"Interaction of triorganotin(IV) moiety with quinolone antibacterial drug ciprofloxacin: Synthesis, spectroscopic investigation, electronic structure calculation, and biological evaluation","authors":"Rachana Joshi, Swatantra K. Yadav, Hirdyesh Mishra, Nidhi Pandey, Ragini Tilak, Sandeep Pokharia","doi":"10.1002/hc.21433","DOIUrl":"10.1002/hc.21433","url":null,"abstract":"New triorganotin(IV) derivatives of ciprofloxacin (HL) with general formula R3Sn(L) (where R = Me (1)/Cy (2) and L is the monoanion of ciprofloxacin) have been synthesized and structurally characterized on the basis of elemental analysis, IR, Raman, multinuclear (1H-, 13C- and 119Sn-) NMR, ESI-MS, UV-Visible, and emission spectroscopy. A distorted trigonal bipyramidal geometry around tin has been tentatively proposed for these triorganotin(IV) derivatives in which the ligand may act as monoanionic bidentate coordinating through the Ocarboxylate and Opyridone. The proposed structure has been validated by density functional theory (DFT)-based electronic structure calculations at B3LYP/6-31G(d,p)/Def2-SVP(Sn) level of theory. The atomic charges have been calculated at the selected atoms, and the reactive sites have been assigned on the surface of the molecules through molecular electrostatic potential map. The frontier molecular orbitals and selected conceptual-DFT-based global reactivity descriptors have been calculated to obtain an insight into the structure and reactivity behavior of the complexes. A comparative analysis of the experimental vibrational frequencies and simulated harmonic frequencies indicates good correlation between them. The complexes were screened for their in vitro antibacterial activity against two Gram-positive and five Gram-negative bacterial strains. The results revealed that both the complexes exhibited promising antibacterial activity against the chosen strains (MIC: 0.062-0.125 μg/mL).","PeriodicalId":12816,"journal":{"name":"Heteroatom Chemistry","volume":"29 4","pages":""},"PeriodicalIF":0.3,"publicationDate":"2018-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/hc.21433","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46893065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 10

Synthesis of 4-aryl- and 4-acyl-1,3-dithiole-2-thiones via deprotonative zincation of 1,3-dithiole-2-thione 通过去质子锌化1,3 -二硫硫酮合成4 -芳基-和4 -酰基- 1,3 -二硫硫酮

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-08-12 DOI: 10.1002/hc.21432

Shinya Otsuka, Hideki Yorimitsu

引用次数: 1

Incorporation of topological defects and atomic impurities on the carbon nanotube surface: A DFT study of AD-dimer defects 碳纳米管表面拓扑缺陷和原子杂质的掺入：AD‐二聚体缺陷的DFT研究

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-07-20 DOI: 10.1002/hc.21431

Maryam Anafcheh, Fereshteh Naderi, Mansour Zahedi

{"title":"Incorporation of topological defects and atomic impurities on the carbon nanotube surface: A DFT study of AD-dimer defects","authors":"Maryam Anafcheh, Fereshteh Naderi, Mansour Zahedi","doi":"10.1002/hc.21431","DOIUrl":"10.1002/hc.21431","url":null,"abstract":"We applied density functional calculations to investigate the 7-5-5-7 defects obtained by the addition of an X2 dimer (X = B, Al, Ga, C, Si, Ge, N, P, As, O, S, and Se) to the zigzag (6, 0), (7, 0), and (8, 0) and armchair (4, 4), (5, 5), (6, 6) single-walled carbon nanotubes (SWCNTs). Two different orientations for X2 ad-dimer defects were considered. According to our results, defect formation energies depend strongly on the nanotube diameter and the orientation of the defect. Moreover, it was found that defect formation energies of the X2 ad-dimer-defective SWCNTs depend upon the nature of X–X, being in the series of B/C/N/O (first row atoms) < Ga/Ge/As/Se (third-row atoms) < Al/Si/P/S (second-row atoms). X2 ad-dimer defects reduce the HOMO-LUMO gaps (Eg) of the zigzag (n, 0) SWCNTs by only about 1.06%-8.53%, while decrease the Eg of the armchair (n, n) SWCNTs by about 10.03%-42.29%, in comparison with those of perfect SWCNTs. Our results indicated that tube diameter has a very slight effect on the adsorption energy of two hydrogen atoms on the exterior sidewalls of XAD-defective SWCNTs. Moreover, the adsorption of hydrogen atoms on the XAD-defective armchair SWCNTs is stronger than on the XAD-defective zigzag ones, depending strongly on the type of ad-dimer dopants. A decreasing trend is observed for Er/H values as the absolute values of the natural charge of the X atoms increases.","PeriodicalId":12816,"journal":{"name":"Heteroatom Chemistry","volume":"29 3","pages":""},"PeriodicalIF":0.3,"publicationDate":"2018-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/hc.21431","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49483533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

“Reverse” pyridyl cryptands as hosts for viologens “反向”吡啶基密码体作为暴力分子的宿主

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-07-10 DOI: 10.1002/hc.21422

Adam M.-P. Pederson, Terry L. Price Jr, Daniel V. Schoonover, Carla Slebodnick, Harry W. Gibson

引用次数: 4

Metal-free cross-dehydrogenative coupling approach for C-H bond functionalization of 2-phenyl pyridine derivatives in water 2-苯基吡啶衍生物在水中的C-H键官能化的无金属交叉脱氢偶联方法

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-07-05 DOI: 10.1002/hc.21423

Gogu Venkata Surendra Babu, Parvathaneni Sai Prathima, Pullaiah C. Perumgani, Balasubramanian Sridhar, Tumula Venkateshwar Rao, Mandapati Mohan Rao

引用次数: 3

Theoretical study of the possible mechanisms for the synthesis of dialkyl thiourea from dithiocarbamate 二硫代氨基甲酸酯合成二烷基硫脲可能机理的理论研究

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-07-02 DOI: 10.1002/hc.21421

Mohammad A. Ranjbari, Hossein Tavakol

{"title":"Theoretical study of the possible mechanisms for the synthesis of dialkyl thiourea from dithiocarbamate","authors":"Mohammad A. Ranjbari, Hossein Tavakol","doi":"10.1002/hc.21421","DOIUrl":"10.1002/hc.21421","url":null,"abstract":"In this study, the different mechanistic ways for the conversion of dithiocarbamate to dialkyl thiourea have been investigated using the high-accurate DFT calculations. The energy details of all mechanisms were investigated in the gas phase, simple and solvent-assisted solvation models. Two general mechanisms and several different pathways have been considered to evaluate these mechanisms. The first mechanism (A) involved with the preparation of alkyl isothiocyanate, addition of alkyl amine to it and the final proton transfer. The second mechanism (B) is consisted of the addition of alkyl amine, proton transfer, and elimination of thiol. In the gas phase and solvent-assisted models, the mechanism A is preferred; while in PCM model, the mechanism B is preferred. In both mechanisms, both solvation models have enhancing effects on the thermodynamics of the reactions and stabilize the product versus the reactant (comparing with the gas phase). In mechanism A, the amine should have at least 1 proton and the dithiocarbamate should also have 1 proton in its structure. Both proton transfer steps of these mechanisms have been facilitated by the proton transfer of amine molecule and both solvation models (PCM and explicit presence of water) increased the barriers and reduced the rate of this mechanism. However, in mechanism B, the PCM solvation model reduces the barriers and accelerates the reaction but the solvent-assisted model increases the barriers and reduces the reaction's rate. The water molecule could not assist efficiently by making the proton bridge in these cases.","PeriodicalId":12816,"journal":{"name":"Heteroatom Chemistry","volume":"29 3","pages":""},"PeriodicalIF":0.3,"publicationDate":"2018-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/hc.21421","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47822121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

Synthesis, characterization, and crystal structure of novel bulky phenyl-bridged α-diimine binucleating ligands 新型大体积苯基桥接α -二亚胺双核配体的合成、表征和晶体结构

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-06-25 DOI: 10.1002/hc.21424

Ali Mechria, Moncef Msaddek

引用次数: 0

(2E,6E)-2,6-Bis(organylchalogenylmethylidene) substituted 1,4-dithiane 1,1,4,4-tetraoxides and N-organyl thiomorpholine 1-oxides as new S-oxide derivatives of bis(2-organylchalcogenylvinyl) sulfides (2E,6E)‐2,6‐双(有机基氯代基亚甲基)取代了1,4‐二硫烷1,1,4,4‐四氧化物和N‐有机硫代噻吩啉-氧化物作为新的双(2‐有机基氯代基乙烯基)硫化物的S -氧化物衍生物

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2018-06-10 DOI: 10.1002/hc.21420

Alexander V. Martynov, Nataliya A. Makhaeva, Svetlana V. Amosova

引用次数: 1