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61.
Davood Nori-Shargh Seiedeh Negar Mousavi Rose Tale Hooriye Yahyaei 《Structural chemistry》2016,27(6):1753-1768
The correlations between the global hardness (η), hyperconjugative anomeric effect, Pauli exchange-type repulsions, electrostatic model associated with dipole–dipole interaction and structural parameters in 2-fluorotetrahydropyran, -thiopyran, -selenopyran (1–3) and their chloro- (4–6) and bromo-analogs (7–9) were investigated by means of the conventional and range-corrected functionals and natural bond orbital (NBO) interpretation. By deletion of the HC-exo-AE and HC-endo-AE, the equatorial conformations of compounds 1–9 become more stable than their corresponding axial forms, revealing that anomeric relationships in compounds 1–9 have the hyperconjugative anomeric effect origins while the electrostatic model associated with dipole–dipole interaction does not play a determining role on the variations of the anomeric relationships in these compounds. The anomeric relationships in compounds 1–3 have no Pauli exchange-type repulsions origin, but it has a significant impact on the conformational preferences in compounds 4–6 and 7–9. A canonical molecular orbital interpretation was conducted to investigate the correlations between the linear combinations of natural bond orbitals in the HOMOs, LUMOs and the global hardness (η) values. There is a direct relationship between the hyperconjugative anomeric effect, global hardness (η) and zero-point energies in compounds 1–3, 4–6 and 7–9. The harder axial conformations with the greater hyperconjugative anomeric effect and zero-point energy values are more stable than their corresponding equatorial forms. 相似文献
62.
In this work, titanomagnetite nanoparticles (Fe3-xTixO4) have been used as a novel suppport for the synthesis of a magnetic acidic catalyst. These nanoparticles were functionalized with sulfonic acid groups to prepare the Fe3-xTixO4@SO3H nanoparticles. The synthesized acidic nanoparticles have been explored as new and efficient recyclable heterogeneous catalyst for a one-pot, three-component synthesis of tetrahydrobenzo[b]pyrans known as 4H-chromenes and 1,4-dihydropyrano[2,3-c]pyrazoles. The structure of the catalyst was established by infrared, energy dispersive x-ray (EDX), and scanning electron microscopy analyses. The reactions proceed smoothly to furnish the respective products in excellent yields and short reaction times. The facile reaction conditions, easy isolation of the products, versatility, and easy magnetic separation and reusability of the catalyst with no significant loss of activity are the main merits of the present method. 相似文献
63.
Quantitative structure–property relationships of retention indices of some sulfur organic compounds using random forest technique as a variable selection and modeling method 下载免费PDF全文
64.
M.H. Abraham Davood Farshbaf Dadjour C.J. Holloway 《Journal of organometallic chemistry》1973,52(2):C27-C28
In the reaction of mercuric carboxylates with tetraalkyltins in methanol, rate constrants for attack of the species (RCO2)2 Hg increase along the series R = t-Bu < Et < Me < Ph < ClCH2CH2 < MeOCH2 < ClCH2 which suggests an open transition state for these SE2 substitutions. 相似文献
65.
Abstract
Arylaminotetrazoles were efficiently synthesized from secondary arylcyanamides by application of ZnCl2/AlCl3/silica as a reusable heterogeneous Lewis acid catalyst. 5-Arylamino-1H-tetrazoles can be obtained from arylcyanamides carrying electron-withdrawing substituents on the aryl ring, while with electron-releasing groups 1-aryl-5-amino-1H-tetrazoles will be produced. The former isomer is also produced within longer reaction times (~20 h) even with electron-releasing groups. 相似文献66.
Davood Habibi Mohammad Ali Zolfigol Ali Reza Faraji Payam Rahmani 《Monatshefte für Chemie / Chemical Monthly》2012,37(1):809-814
Abstract
Tribromoisocyanuric acid/wet SiO2 was used for the conversion of C=N bonds to their corresponding carbonyl compounds in oximes, semicarbazones, azines, and Schiff bases. The interesting feature of this system is that in those oximes, semicarbazones, azines, and Schiff bases which have conjugated or unconjugated C=C bonds, the C=N bond will selectively change to the relevant C=O bond while the conjugated or unconjugated C=C bond will remain intact. 相似文献67.
Davood Bakhshesh Mohammad Farshi Mohammad Reza Hooshmandasl 《Proceedings Mathematical Sciences》2018,128(2):17
Let \(G=(V,E)\) be a graph. A subset \(S\subseteq V\) is a k-dominating set of G if each vertex in \(V-S\) is adjacent to at least k vertices in S. The k-domination number of G is the cardinality of the smallest k-dominating set of G. In this paper, we shall prove that the 2-domination number of generalized Petersen graphs \(P(5k+1, 2)\) and \(P(5k+2, 2)\), for \(k>0\), is \(4k+2\) and \(4k+3\), respectively. This proves two conjectures due to Cheng (Ph.D. thesis, National Chiao Tung University, 2013). Moreover, we determine the exact 2-domination number of generalized Petersen graphs P(2k, k) and \(P(5k+4,3)\). Furthermore, we give a good lower and upper bounds on the 2-domination number of generalized Petersen graphs \(P(5k+1, 3), P(5k+2,3)\) and \(P(5k+3, 3).\) 相似文献
68.
Davood Nematollahi Mohammad Alimoradi Mohammad Rafiee 《Journal of Physical Organic Chemistry》2007,20(1):49-54
The reaction of electrochemically generated o‐benzoquinones ( 2a‐f ) as Michael acceptors with 2‐acetylcyclohexanone (ACH) and 2‐acetylcyclopentanone (ACP), as nucleophiles has been studied in various pHs using cyclic voltammetry. The results indicate that the participation of o‐benzoquinones ( 2a‐f ) in the Michael reaction with acetylcyclohexanone (ACH) to form the corresponding catechol derivatives ( 4a‐f ). Based on an EC mechanism, the homogeneous rate constants were estimated by comparing the experimental cyclic voltammetric responses with the digital simulated results. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
69.
Lesarri A Vega-Toribio A Suenram RD Brugh DJ Nori-Shargh D Boggs JE Grabow JU 《Physical chemistry chemical physics : PCCP》2011,13(14):6610-6618
The conformational and structural properties of the inhalational anesthetic isoflurane (1-chloro-2,2,2-trifluoroethyl difluoromethyl ether) have been probed in a supersonic jet expansion using Fourier-transform microwave (FT-MW) spectroscopy. Two conformers of the isolated molecule were identified from the rotational spectrum of the parent and several (37)Cl and (13)C isotopologues detected in natural abundance. The two most stable structures of isoflurane are characterized by an anti carbon skeleton (τ(C(1)-C(2)-O-C(3)) = 137.8(11)° or 167.4(19)°), differing in the trans (AT) or gauche (AG) orientation of the difluoromethyl group. The conformational abundances in the jet were estimated from relative intensity measurements as (AT)/(AG) ≈ 3:1. The structural preferences of the molecule have been rationalized with supporting ab initio calculations and natural-bond-orbital (NBO) analysis, which suggest that the molecule is stabilized by hyperconjugative effects. The NBO analysis of donor-acceptor (LP → σ*) interactions showed that these stereoelectronic effects decrease from the AT to AG conformations, so the conformational preferences can be accounted for in terms of the generalized anomeric effect. 相似文献
70.
Kinetics of the addition reaction of triphenylphosphine to para‐benzoquinone in 1,2‐dichloroethane as solvent was studied. Initial rate method was used to determine the order of the reaction with respect to the reactants. Pseudo‐first‐order method was also used to calculate the rate constant. This reaction was monitored by UV‐vis spectrophotometry at 520 nm by variable time method. On the basis of the obtained results, the Arrhenius equation of this reaction was obtained: The activation parameters, Ea, ΔH#, ΔG#, and ΔS# at 300 K were 5.701, 6.294, 19.958 kcal mol?1 and ?45.853 cal mol?1 K?1, respectively. This reaction is first and second order with respect to triphenylphosphine and para‐benzoquinone, respectively. © 2004 Wiley Periodicals, Inc. Int J Chem Kinet 36:472–479, 2004 相似文献