Search results for " Affinity"
showing 10 items of 188 documents
Theoretical determination of the geometric and electronic structures of oligorylenes and poli(peri‐naphthalene)
1992
We present a theoretical investigation of the electronic structure of oligorylenes (from perylene to heptarylene, including also the naphthalene molecule) and their corresponding polymer poly(peri‐naphthalene) (PPN) using the nonempirical valence effective (VEH) method. The geometry of the unit cell used to generate the polymer is extrapolated from the PM3‐optimized molecular geometries of the longest oligorylenes. That geometry shows some bond alternation along the perimeter carbon chains and a bond length of ≊1.46 Å is calculated for the peri bonds connecting the naphthalene units. The VEH one‐electron energy level distributions calculated for oligorylenes are used to interpret the experi…
Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsil…
1994
We present the results of ab initio 3‐21G∗ geometry optimizations and valence effective Hamiltonian (VEH) band structure calculations aimed at determining the evolution of the geometric and electronic (ionization potential, electron affinities, and band gaps) properties of all‐trans poly(dimethylsilane), poly(diethylsilane), poly(di‐n‐propylsilane), and poly(di‐n‐butylsilane) when increasing the size of the alkyl group. In the latter polymer, we have also studied the 7/3 conformation, in order to analyze the effect of the backbone conformation on the geometric and electronic structure. The VEH ionization potentials of all‐trans poly(di‐n‐alkylsilanes) are almost equal, and as experimental p…
Bloodstains on Leather: Examination of False Negatives in Presumptive Test and Human Hemoglobin Test.
2017
Presumptive tests for blood are very simple and sensitive tests used in the search for evidence. They also provide initial information on the nature of stains. A second test can confirm their nature. However, these tests can present false–negative results for different reasons. Some of those reasons have been studied, while others, those caused by the substrate material that contains the stain, are less well known. This work studies the effect of one component of a leather substrate—quebracho extract—on presumptive and human hemoglobin blood tests. Assays were performed using samples of blood dilutions contaminated with quebracho extract and others formed on a substrate containing the conta…
Immunoreactivity of monoclonal anti-melanoma antibodies in relation to the amount of radioactive iodine substituted to the antibody molecule.
1985
The damage to monoclonal anti-melanoma antibodies caused by iodination was investigated by comparing the results obtained using the chloramine-T method and the 1,3,4,6-tetrachloro-3 alpha, 6 alpha-diphenyl-glycoluril (IODOGEN) method at different levels of iodine substitution to the molecule. The level of substitution at which losses in immunoreactivity occurred was evaluated in each monoclonal antibody (MAb) studied. This phenomenon was not dependent on the method of substitution, provided that mild conditions of reaction were used. Lineweaver-Burk plots and--in cases of alterations in binding affinity--Scatchard plots were found to provide an adequate description of the binding behaviour …
Sugar specific cellular lectins of Phallusia mamillata hemocytes: Purification, characterization and evidence for cell surface localization
1989
Cellular lectins (CLs) of Phallusia mamillata were demonstrated in protein preparations obtained by salt fractionation from hemocytes sonicated in a suitable medium. Since the lectins from the precipitated fraction bind sugars containing D-galactosyl groups, they were purified by affinity chromatography on Sepharose. SDS-PAGE under reducing conditions showed that CLs are formed of two components of apparent MWs approximately 36,900 and 35,090 and thus differ from serum lectins (SLs) (MW about 62,200). The "shrinkage" observed when SLs were examined under nonreducing conditions suggest the presence of intrachain disulphide bonds which can affect the molecular structure of the SLs. CL-SL diff…
Biotin-Labelled and Photoactivatable Aldosterone and Progesterone Derivatives as Ligands for Affinity Chromatography, Fluorescence Immunoassays and P…
1996
New derivatives of progesterone and aldosterone were synthesized and functionally tested with commercially available antibodies. The covalent labelling of antibodies specific for aldosterone and progesterone was detected by SDS/PAGE analysis and subsequent autoradiography after using 3-(O-carboxymethyl)-oximino-(3-[125I]iodo-4-azidosalicylamidobu tylamine) derivatives of aldosterone and progesterone, respectively, as photoactivatable radioligands. Labelling was not observed in the presence of an excess of the unlabelled steroid. Aldosterone was labelled with biotin and used as a tracer in a time-resolved fluorescence immunoassay. The nonradioactive tracer is highly selective for its antibod…
Reducing the contribution of the photoemission process to the unwanted beam in photoelectron sources at accelerators
2017
Negative electron affinity (NEA) GaAs photocathodes show different pulse responses depending on the wavelength of photoexcitation. The pulse response at 800 nm shows a long and relatively intense tail, whereas at 400 nm, a tail of similar shape but with an intensity lower by around two orders of magnitude is observed. We explain this behavior with the specific properties of NEA photocathodes and compare it with the response of a positive electron affinity photocathode.
PNO-CI and CEPA studies of electron correlation effects
1974
Ab initio calculations of the potential curves of low laying electronic states of OH are performed on the basis of a variational configuration interaction wavefunction (PNO-CI) and the coupled electron pair approximation (CEPA). The latter approach yields a ground state potential curve which deviates from the RKR curve by less than 200 cm−1 in the region from 0.7 to 1.6 A. Calculated ground state constants are as follows (experimental values in parentheses): r e = 0.972 (0.971) A, B e = 18.85 (18.87) cm−1, α e = 0.727 (0.714) cm−1, ω e = 3742 (3739) cm−1, ω e χ e = 85.3 (86.4) cm−1, μ0 = 1.686 (1.66) D, D e = 4.35 (4.63) eV,IP = 12.78 (13.36?) eV, El.Aff. = 1.51 (1.83) eV, v 00(2Π↔2Σ+) = 32…
The electron affinity of phosphorus
2007
We have measured the energies of all three fine structure components in the 3PJ ground state of the negative ion of phosphorus using laser photodetachment threshold spectroscopy. The experiment yielded an electron affinity of 746.68(6) meV. The ΔJ = 2–0, 2–1 and 1–0 fine structure splittings were determined to be 32.73(7) meV, 22.48(7) meV and 10.25(3) meV, respectively. In the experiment, a mass selected beam of P− ions was merged with the output from a pulsed infrared optical parametric oscillator. The residual atoms produced in the photodetachment process were detected and used as a monitor of the photon-energy dependence of the relative cross section. The Wigner law was fitted to each o…
Structural incorporation of nitrogen into zeolites, and alpos: ab initio molecular orbital calculations on stability and basicity
1998
Ab initio molecular orbital calculations (HF/6-31G*) are used to obtain thermodynamical information on the possibility to form NH-bridging or NH2-terminal groups in amorphous and crystalline materials containing Si–O–Si and Al–O–P structures, such as for instance, zeolites and aluminophosphates. We have employed dimeric model clusters Si–O–Si and Al–O–P which contain NH2-terminal groups or an oxygen atom substituted by a NH bridging unit. The Bronsted basicity and the softness–hardness of these structures have been determined using the proton affinity and the HOMO energy, respectively. The obtained results indicate that for both Si–O–Si and Al–O–P linkages and from a thermodynamic standpoin…