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1.
2.
CNDO MO calculations are carried out for four acrylates, H2C=C (R1)-COO (R2) with R1=H, Me and R2=Me, Et for dipole moment determination using the Pople-Segal expression.7 Energy minimization for various conformers in each molecular system was achieved by the gradient method. Dipole moments for comparatively stable conformers of each of the molecules considered are reported. Theoretically calculated energy values are used to arrive at the equilibrium geometry and the corresponding dipole moments are compared with the experimental values in each system considered. 相似文献
3.
Abdel-Magid AF Carson KG Harris BD Maryanoff CA Shah RD 《The Journal of organic chemistry》1996,61(11):3849-3862
Sodium triacetoxyborohydride is presented as a general reducing agent for the reductive amination of aldehydes and ketones. Procedures for using this mild and selective reagent have been developed for a wide variety of substrates. The scope of the reaction includes aliphatic acyclic and cyclic ketones, aliphatic and aromatic aldehydes, and primary and secondary amines including a variety of weakly basic and nonbasic amines. Limitations include reactions with aromatic and unsaturated ketones and some sterically hindered ketones and amines. 1,2-Dichloroethane (DCE) is the preferred reaction solvent, but reactions can also be carried out in tetrahydrofuran (THF) and occasionally in acetonitrile. Acetic acid may be used as catalyst with ketone reactions, but it is generally not needed with aldehydes. The procedure is carried out effectively in the presence of acid sensitive functional groups such as acetals and ketals; it can also be carried out in the presence of reducible functional groups such as C-C multiple bonds and cyano and nitro groups. Reactions are generally faster in DCE than in THF, and in both solvents, reactions are faster in the presence of AcOH. In comparison with other reductive amination procedures such as NaBH(3)CN/MeOH, borane-pyridine, and catalytic hydrogenation, NaBH(OAc)(3) gave consistently higher yields and fewer side products. In the reductive amination of some aldehydes with primary amines where dialkylation is a problem we adopted a stepwise procedure involving imine formation in MeOH followed by reduction with NaBH(4). 相似文献
4.
D. Rekha K. Suvardhan K. S. Kumar G. R. K. Naidu P. Chiranjeevi 《Journal of Analytical Chemistry》2006,61(12):1177-1182
A simple, sensitive, and rapid flow-injection spectrophotometric method was developed for the determination of trace amounts
of selenium(IV). The method is based on the oxidation reaction of 3-methyl-2-benzothiazolinone hydrazone hydrochloride (MBTH)
by selenium(IV) followed by the coupling reaction with chromotropic acid (4.5-dihydroxy naphthalene-2.7-disulphonic acid)
in a basic medium (phosphate buffer, pH 10.5) to give a pink derivative with λmax 530 nm that is stable for more than 7 days at 35°C. The reaction and flow conditions of the full experimental design were
optimized. A detection limit (2s) of 0.25 μg/L Se(IV) was obtained at a sampling rate of 10 samples per hour. Beer’s law is
obeyed for a Se(IV) concentration range of 0.05–0.5 μg/mL at the wavelength of maximum absorption. The detailed study of various
interference ions indicates that the method is highly selective. The method was successfully applied to the determination
of traces of selenium(IV) in various water samples. The results obtained were in good agreement with those obtained by the
reported methods at the 95% confidence level.
The text was submitted by the authors in English. 相似文献
5.
Joe Willis Ivona Bravi Rekha R. Schnepf Karen N. Heinselman Bartomeu Monserrat Thomas Unold Andriy Zakutayev David O. Scanlon Andrea Crovetto 《Chemical science》2022,13(20):5872
Phosphides are interesting candidates for hole transport materials and p-type transparent conducting applications, capable of achieving greater valence band dispersion than their oxide counterparts due to the higher lying energy and increased size of the P 3p orbital. After computational identification of the indirect-gap semiconductor CaCuP as a promising candidate, we now report reactive sputter deposition of phase-pure p-type CaCuP thin films. Their intrinsic hole concentration and hole mobility exceed 1 × 1020 cm−3 and 35 cm2 V−1 s−1 at room temperature, respectively. Transport calculations indicate potential for even higher mobilities. Copper vacancies are identified as the main source of conductivity, displaying markedly different behaviour compared to typical p-type transparent conductors, leading to improved electronic properties. The optical transparency of CaCuP films is lower than expected from first principles calculations of phonon-mediated indirect transitions. This discrepancy could be partly attributed to crystalline imperfections within the films, increasing the strength of indirect transitions. We determine the transparent conductor figure of merit of CaCuP films as a function of composition, revealing links between stoichiometry, crystalline quality, and opto-electronic properties. These findings provide a promising initial assessment of the viability of CaCuP as a p-type transparent contact.We synthesize air-stable, p-type CaCuP thin films with high hole concentration and high hole mobility as potential p-type transparent conductors. We study their optoelectronic properties in detail by advanced experimental and computational methods. 相似文献
6.
The set of all group relaxations of an integer program contains certain special members called Gomory relaxations. A family
of integer programs with a fixed coefficient matrix and cost vector but varying right hand sides is a Gomory family if every
program in the family can be solved by one of its Gomory relaxations. In this paper, we characterize Gomory families. Every
TDI system gives a Gomory family, and we construct Gomory families from matrices whose columns form a Hilbert basis for the
cone they generate. The existence of Gomory families is related to the Hilbert covering problems that arose from the conjectures
of Seb?. Connections to commutative algebra are outlined at the end.
Received: May 17, 2001 / Accepted: February 7, 2002
Published online: April 24, 2003
RID="⋆"
ID="⋆" Research partially supported by NSF grant DMS-0100141. 相似文献
7.
Studies of breakdown threshold intensity for air at various pressures in the range of 24–760 torr using 0.355, 0.532 and 1.06
μm radiation are reported. We observep
−0.8 scaling ofI
th at 1.06 μm and a weak scaling ofp
−0.4 at 0.532 and 0.355 μm radiation. Strong dependence of breakdown spot size on laser power but weak dependence on air pressure
is observed. 相似文献
8.
Hassan Amirhashchi Anirudh Pradhan Rekha Jaiswal 《International Journal of Theoretical Physics》2013,52(8):2735-2752
Some new exact solutions of Einstein’s field equations have come forth within the scope of a spatially homogeneous and anisotropic Bianchi type-III space-time filled with barotropic fluid and dark energy by considering a variable deceleration parameter. We consider the case when the dark energy is minimally coupled to the perfect fluid as well as direct interaction with it. Under the suitable condition, the anisotropic models approach to isotropic scenario. We also find that during the evolution of the universe, the equation of state (EoS) for dark energy ω (de), in both cases, tends to ?1 (cosmological constant, ω (de)=?1), by displaying various patterns as time increases, which is consistent with recent observations. The cosmic jerk parameter in our derived models are in good agreement with the recent data of astrophysical observations under appropriate condition. It is observed that the universe starts from an asymptotic Einstein static era and reaches to the ΛCDM model. So from recently developed Statefinder parameters, the behaviour of different stages of the universe has been studied. The physical and geometric properties of cosmological models are also discussed. 相似文献
9.
We report laser oscillations in Cd II on 4d
95s
2
2
D
5/2 − 4d
105p
2
P
3/2 transition at 441.6 nm using laser produced tungsten plasma as a pumping source. Mach Zehnder interferometer is used to measure
electron density. Design and working of the crossed heat pipe used in the studies is discussed. 相似文献
10.
M. S. Gaur Pramod Kumar Singh Asif Ali Rekha Singh 《Journal of Thermal Analysis and Calorimetry》2014,117(3):1407-1417
β-phase polyvinylidene fluoride (PVDF)–BaTiO3 nanocomposite samples have been prepared by solution mixing method. XRD data represent that the crystallinity of PVDF decreases with increase in loading level of BaTiO3 nanoparticles. DSC curve represents that the melting point of PVDF is lightly affected by loading concentration of BaTiO3. The morphology and microstructure of PVDF and PVDF embedded by BaTiO3 nanofillers were investigated by using inverted contrast microscopy (ICM) and scanning electron microscopy (SEM). FTIR interferrometry is proven that PVDF and BaTiO3 are not chemically interacting; therefore, interaction of BaTiO3 is van der Waals type of interaction. The thermally stimulated discharge current (TSDC) of PVDF and PVDF–BaTiO3 nanocomposites sample was characterized by single peak. The observed TSDC peak is discussed on the basis of dipolar and interfacial polarization. 相似文献