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41.
Naveen Kosar Khurshid Ayub Mazhar A. Gilani Faheem Shah Tariq Mahmood 《International journal of quantum chemistry》2020,120(4):e26106
Grignard reactions are of importance in organic chemistry for the synthesis β-keto esters and diethyl malonate, alcohols, aldehydes or ketones, monocarboxylic acids, and other organometallic compounds. Generally, the heterolytic dissociation of C─Mg bond in Grignard reagent is the key step in these reactions. Recently, homolytic cleavage of the C─Mg bond in Grignard reagents has been reported in the preparation of stable radicals. These reactive species react with other compounds, which result in the formation of hydrocarbons and their derivatives. Therefore, the study of homolytic cleavage of C─Mg bonds is quite vital to better understand the kinetics and thermodynamics of these reactions. In the current study, a benchmark approach is adopted to find a cost-effective and accurate density functional (DF) for bond dissociation energies measurement of the C─Mg bond of Grignard reagents. Twenty-nine DFs from 13 density functional theory (DFT) classes with three types of basis sets (Pople' 6-31G(d) and 6-311G(d), Dunning's aug-cc-pVDZ, and Karlsruhe' def2-SVP basis sets) are implemented for the measurement of dissociation energies of the C─Mg bond. Theoretical dissociation energy values are compared with experimental reported values of the C─Mg bond of selected Grignard reagents. TPSSTPSS of the meta-GGA class with 6-31G (d) basis set gave accurate results, and its Pearson's correlation is 0.95. SD, root mean square deviation, and mean unsigned error of this method are 2.36 kcal mol−1, 2.33 kcal mol−1, and −0.46 kcal mol−1, respectively. TPSSTPSS of the meta-GGA class is a one-electron, self-interaction, error-free Tao-Perdew-Staroverov-Scuseria functional that performed better with the 6-31G(d) basis set. 相似文献
42.
Shekhar KC Roshan K. Dhungana Namrata Khanal Ramesh Giri 《Angewandte Chemie (International ed. in English)》2020,59(21):8047-8051
We report a Ni‐catalyzed regioselective α‐carbonylalkylarylation of vinylarenes with α‐halocarbonyl compounds and arylzinc reagents. The reaction works with primary, secondary, and tertiary α‐halocarbonyl molecules, and electronically varied arylzinc reagents. The reaction generates γ,γ‐diarylcarbonyl derivatives with α‐secondary, tertiary, and quaternary carbon centers. The products can be readily converted to aryltetralones, including a precursor to Zoloft, an antidepressant drug. 相似文献
43.
Saeromi Chung Mahmood H. Akhtar A. Benboudiaf Deog‐Su Park Yoon‐Bo Shim 《Electroanalysis》2020,32(3):520-527
An electrochemical sensor based on the conducting polymer composite with a palladium complex (Pd(C2H4N2S2)2) was developed for the detection of serotonin and dopamine simultaneously in the breast cancer cell and human plasma samples. The proposed sensor was fabricated using the Pd(C2H4N2S2)2 complex‐anchored poly2,2 : 5,2‐terthiophene‐3‐(p‐benzoic acid) (pTBA) layer on the AuNPs decorated reduced graphene oxide (AuNPs@rGO) substrate, which revealed the enhanced anodic current of the target species. The sensor probe was characterized by electrochemical and surface analysis methods. The experimental parameters affecting the sensor performance were optimized, in terms of AuNPs@rGO concentration, the number of electropolymerization cycle for pTBA, immobilization time of Pd(C2H4N2S2)2, and pH. The dynamic ranges for serotonin and dopamine were obtained from 0.02 to 200 μM, and from 0.1 to 200 μM with the detection limit of 2.5, and 24.0 nM, respectively. The reliability of proposed sensor was evaluated using cancer cell lines for the clinical applications. 相似文献
44.
Nur Farisya Shamsudin Qamar Uddin Ahmed Syed Mahmood Syed Adnan Ali Shah Alfi Khatib Sayeed Mukhtar Meshari A. Alsharif Humaira Parveen Zainul Amiruddin Zakaria 《Molecules (Basel, Switzerland)》2022,27(4)
According to the latest report released by the World Health Organization, bacterial resistance to well-known and widely available antibacterial drugs has become a significant and severe global health concern and a grim challenge to tackle in order to cure infections associated with multidrug-resistant pathogenic microorganisms efficiently. Consequently, various strategies have been orchestrated to cure the severe complications related to multidrug-resistant bacteria effectively. Some approaches involved the retardation of biofilm formation and multidrug-resistance pumps in bacteria as well as the discovery of new antimicrobial agents demonstrating different mechanisms of action. In this regard, natural products namely alkaloids, terpenoids, steroids, anthraquinone, flavonoids, saponins, tannins, etc., have been suggested to tackle the multidrug-resistant bacterial strains owing to their versatile pharmacological effects. Amongst these, flavonoids, also known as polyphenolic compounds, have been widely evaluated for their antibacterial property due to their tendency to retard the growth of a wide range of pathogenic microorganisms, including multidrug-resistant bacteria. The hydroxylation of C5, C7, C3′, and C4′; and geranylation or prenylation at C6 have been extensively studied to increase bacterial inhibition of flavonoids. On the other hand, methoxylation at C3′ and C5 has been reported to decrease flavonoids’ antibacterial action. Hence, the latest information on the antibacterial activity of flavonoids is summarized in this review, with particular attention to the structure–activity relationship of this broad class of natural compounds to discover safe and potent antibacterial agents as natural products. 相似文献
45.
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
46.
Thoudam Roshan 《Applied mathematics and computation》2011,218(6):2730-2739
The equal width equation is solved numerically by Petrov-Galerkin method using linear hat function and quadratic B-spline function as trial and test functions respectively. Product approximation has been used in this method. A linear stability analysis of the scheme is shown to be conditionally stable. Test problems including the single soliton and the interaction of solitons are used to validate the suggested method, which is found to be accurate and efficient. The Maxwellian initial condition pulse and the development of an undular bore are also studied. 相似文献
47.
Muramatsu H Richichi SJ Severini H Skubic P Dytman SA Mueller JA Nam S Savinov V Chen S Hinson JW Lee J Miller DH Pavlunin V Shibata EI Shipsey IP Cronin-Hennessy D Lyon AL Park CS Park W Thorndike EH Coan TE Gao YS Liu F Maravin Y Narsky I Stroynowski R Artuso M Boulahouache C Bukin K Dambasuren E Khroustalev K Mountain R Nandakumar R Skwarnicki T Stone S Wang JC Mahmood AH Csorna SE Danko I Bonvicini G Cinabro D Dubrovin M McGee S Bornheim A Lipeles E Pappas SP Shapiro A Sun WM Weinstein AJ 《Physical review letters》2002,89(25):251802
In e(+)e(-) collisions using the CLEO detector, we have studied the decay of the D0 to the final state K(0)(S)pi(+)pi(-) with the initial flavor of the D0 tagged by the decay D(*+)-->D0pi(+). We use the Dalitz technique to measure the resonant substructure in this final state and clearly observe ten different contributions by fitting for their amplitudes and relative phases. We observe a K(*)(892)(+)pi(-) component which arises from doubly Cabibbo suppressed decays or D0-D0; mixing. 相似文献
48.
Eckhart E Gan KK Gwon C Hart T Honscheid K Hufnagel D Kagan H Kass R Pedlar TK Thayer JB Von Toerne E Wilksen T Zoeller MM Muramatsu H Richichi SJ Severini H Skubic P Dytman SA Mueller JA Nam S Savinov V Chen S Hinson JW Lee J Miller DH Pavlunin V Shibata EI Shipsey IP Cronin-Hennessy D Lyon AL Park CS Park W Thorndike EH Coan TE Gao YS Liu F Maravin Y Stroynowski R Artuso M Boulahouache C Bukin K Dambasuren E Khroustalev K Mountain R Nandakumar R Skwarnicki T Stone S Wang JC Mahmood AH 《Physical review letters》2002,89(25):251801
We report on a search for charmless hadronic B decays to the three-body final states K(0)(S)h(+)pi(-), K(+)h(-)pi(0), K(0)(S)h(+)pi(0) (h(+/-) denotes a charged pion or kaon), and their charge conjugates, using 13.5 fb(-1) of integrated luminosity produced near sqrt[s]=10.6 GeV, and collected with the CLEO detector. We observe the decay B-->K0pi(+)pi(-) with a branching fraction (50(+10)(-9)(stat.)+/-7(syst.))x10(-6) and the decay B-->K(*+)(892)pi(-) with a branching fraction (16(+6)(-5)(stat.)+/-2(syst.))x10(-6). 相似文献
49.
Rasheed M Afshan F Tariq RM Siddiqui BS Gulzar T Mahmood A Begum S Khan B 《Natural product research》2005,19(7):703-712
The petroleum ether extract of dried ground seeds of Piper nigrum Linn. and some column fractions of this extract were subjected to GC and GC-MS analysis, resulting in the identification of fourteen compounds (1-14) by using NIST Mass spectral search program 1998 and the Kovat's retention indices. Ten of the compounds (1, 2, 4-12) are reported for the first time from this plant. All the fractions showed insecticidal activity against the fourth instar larvae of Aedes aegypti and against the fourth instar larvae of Anopheles stephensi Liston, determined by the WHO method. 相似文献
50.
Huang GS Miller DH Pavlunin V Sanghi B Shibata EI Shipsey IP Adams GS Chasse M Cummings JP Danko I Napolitano J Cronin-Hennessy D Park CS Park W Thayer JB Thorndike EH Coan TE Gao YS Liu F Stroynowski R Artuso M Boulahouache C Blusk S Butt J Dambasuren E Dorjkhaidav O Menaa N Mountain R Muramatsu H Nandakumar R Redjimi R Sia R Skwarnicki T Stone S Wang JC Zhang K Mahmood AH Csorna SE Bonvicini G Cinabro D Dubrovin M Bornheim A Lipeles E Pappas SP Weinstein AJ Briere RA Chen GP Ferguson T 《Physical review letters》2005,94(1):011802
We investigate the decays D(0)-->pi(-)l(+)nu and D(0)-->K(-)l(+)nu, where l is e or mu, using approximately 7 fb(-1) of data collected with the CLEO III detector. We find R(0) identical with B(D(0)-->pi(-)e(+)nu)/B(D(0)-->K(-)e(+)nu)=0.082+/-0.006+/-0.005. Fits to the kinematic distributions of the data provide parameters describing the form factor of each mode. Combining the form factor results and R(0) gives |f(pi)(+)(0)|(2)|V(cd)|(2)/|f(K)(+)(0)|(2)|V(cs)|(2)=0.038(+0.006+0.005)(-0.007-0.003). 相似文献