Heteroatom Chemistry最新文献_第2页

Understanding the Mechanism and Selectivities of the Reaction of Meta-Chloroperbenzoic Acid and Dibromocarbene with β-Himachalene: A DFT Study 间氯过苯甲酸与二溴卡宾与β-喜马偕烯反应的机理及选择性研究

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2020-09-18 DOI: 10.1155/2020/8885991

S. E. Hamidi, M. Khnifira, E. M. Lemdek, R. Hammal, Noureddine Barka, M. Sadiq, A. Benharref, A. Chekroun, H. Zgou, M. Abdennouri

{"title":"Understanding the Mechanism and Selectivities of the Reaction of Meta-Chloroperbenzoic Acid and Dibromocarbene with β-Himachalene: A DFT Study","authors":"S. E. Hamidi, M. Khnifira, E. M. Lemdek, R. Hammal, Noureddine Barka, M. Sadiq, A. Benharref, A. Chekroun, H. Zgou, M. Abdennouri","doi":"10.1155/2020/8885991","DOIUrl":"https://doi.org/10.1155/2020/8885991","url":null,"abstract":"This study was performed to understand the site selectivity in the reaction between β-himachalene and meta-chloroperbenzoic acid (m-CPBA) in the first step followed by the addition of dibromocarbene (CBr2) to the main monoepoxidation product Pα formed in the first reaction. Calculations were performed using the Becke three-parameter hybrid exchange functional and the Lee–Yang–Parr correlation functional (B3LYP) with the 6-311 + G (d, p) basis set. Transition states were located by QST2, and their highlighting was validated by the existence of only one imaginary frequency in the Hessian matrix. The action of m-CPBA on β-himachalene was analyzed on the two double bonds of β-himachalene whose theoretical calculations show that the attack affects the most substituted double bond on α side containing hydrogen of ring junction. The obtained Pα product thereafter treated with dibromocarbene leads via an exothermic reaction to the six-membered ring double bond position of α-monoepoxide. The major products Pαα are kinetically and thermodynamically favored with a high stereoselectivity in perfect correlation with the experimental observations.","PeriodicalId":12816,"journal":{"name":"Heteroatom Chemistry","volume":" ","pages":""},"PeriodicalIF":0.3,"publicationDate":"2020-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2020/8885991","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44945253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Synthesis of Some Novel Fluorinated/Nonfluorinated α-Amino Acids, Bearing 3-Thioxo-5-oxo-1,2,4-triazin-6-yl and Steroidal Moieties, and Evaluation of Their Amylolytic Effects against Some Fungi, Part-II 含3-硫氧基-5-氧代-1,2,4-三嗪-6-基和甾体结构的新型含氟/非氟α-氨基酸的合成及其对某些真菌的淀粉酶活性评价（Ⅱ）

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2020-07-23 DOI: 10.1155/2020/9645949

R. M. Abdel-Rahman, W. A. Bawazir

引用次数: 0

Synthesis of Organic Ligands via Reactions of 4-Benzoyl-5-phenylamino-2,3-dihydrothiophene-2,3-dione with N-Nucleophiles 4-苯甲酰-5-苯基氨基-2,3-二氢噻吩-2,3-二酮与n -亲核试剂反应合成有机配体

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2020-07-08 DOI: 10.1155/2020/5945796

H. Kabirifard, Pardis Hafez Taghva, Hossein Teimouri, Niloofar Koosheshi, Parastoo Javadpour, Hanieh Bagherinejad, S. Seyfi, Maryam Hossein Roodbari, Elaheh Golabian

引用次数: 0

Efficient ZrO(NO3)2.2H2O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift Analysis, MEP: A DFT Study 高效ZrO（NO3）2.2H2O催化合成1H-吲唑并[1，2-b]邻苯二甲嗪-1,6,11（13H）-三酮及其电子性质分析、振动频率、NMR化学位移分析、MEP：DFT研究

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2020-03-01 DOI: 10.1155/2020/9483520

Forozan Piryaei, N. Shajari, H. Yahyaei

{"title":"Efficient ZrO(NO3)2.2H2O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift Analysis, MEP: A DFT Study","authors":"Forozan Piryaei, N. Shajari, H. Yahyaei","doi":"10.1155/2020/9483520","DOIUrl":"https://doi.org/10.1155/2020/9483520","url":null,"abstract":"The synthesis of 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives, using one-pot three-component condensation reaction of 3-nitrophthalic anhydride, hydrazine monohydrate, dimedone, and aromatic aldehydes in the presence of ZrO(NO3)2.2H2O as the novel catalyst and in reflux conditions in EtOH was reported. Quantum theoretical calculations for three structures of compounds (5a, 5b, and 5c) were performed using the Hartree–Fock (HF) and density functional theory (DFT). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, mass spectra, and elemental analyses. The IR spectra data and 1H NMR and 13C NMR chemical shift computations of the 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives in the ground state were calculated. Frontier molecular orbitals (FMOs), total density of states (DOS), thermodynamic parameters, and molecular electrostatic potential (MEP) of the title compounds were investigated by theoretical calculations. Molecular properties such as the ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (µ), and electrophilicity (ω) were investigated for the structures. Thus, there was an excellent agreement between experimental and theoretical results.","PeriodicalId":12816,"journal":{"name":"Heteroatom Chemistry","volume":"2020 1","pages":"1-13"},"PeriodicalIF":0.3,"publicationDate":"2020-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2020/9483520","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46033055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Dichlorophosphoranides Stabilized by Formamidinium Substituents 甲脒取代基稳定的二氯磷

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2020-02-13 DOI: 10.1155/2020/9856235

A. Marchenko, G. Koidan, A. Hurieva, E. Rusanov, A. Rozhenko, A. Kostyuk

引用次数: 0

Synthesis of New Oxindoles and Determination of Their Antibacterial Properties 新型环氧化合物的合成及其抗菌性能的测定

IF 0.3 4区化学

Heteroatom Chemistry Pub Date : 2020-02-08 DOI: 10.1155/2020/8021920

P. Romo, B. Insuasty, R. Abonía, M. Crespo, J. Quiroga

引用次数: 4

10H-Pyrazino[2,3-b][1,4]benzotellurazine, a Novel Tellurium-Containing Heterocyclic System 10h -吡嗪[2,3-b][1,4]苯并特拉嗪一种新型含碲杂环体系