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41.
42.
Coupled Hartree-Fock theory is used to compute and map the current density induced in planar hydrocarbons by an external magnetic field. Results of useful accuracy can be obtained with modest (6-31G**) basis sets by employing a continuous gauge transformation. Maps are presented and discussed for benzene, naphthalene, anthracene, tetracene, pentacene, heptacene, and biphenylene. © 1996 John Wiley & Sons, Inc. 相似文献
43.
The anionic polymerization of butadiene, to both the 1,2- and 1,4-addition products, is an important industrial process. It is known that the reaction can be steered to either the 1,2- or 1,4-product by the addition, or absence, of a complexing solvent such as ether. The goals of the current study were to map the MNDO Potential Energy Surfaces (PES) of the propagation reactions both in the presence and absence of dimethyl ether to gain insight into the factors influencing the reaction's selectivity. Single point ab initio calculations at the DZP level were run on all reactants, products and transition states as a cross check on the MNDO results. 相似文献
44.
Erich Zobetz 《Crystal Research and Technology》1994,29(3):379-385
A new theorem on homometric polytypes is presented. Examples of homometric close-packed structures and MX2-polytypes are given. The method derived may be used to construct homometric n-tuplets by means of decomposition procedures. 相似文献
45.
Erich R. Bagge 《Fortschritte der Physik》1994,42(1):95-100
At a summary of the four present measurements for the solar neutrino problem one receives for the quotient of the number of the really observed events and the theoretically by the standard solar model exspected value the result This says that in the mean only 33.25% with a possible mistake of 19.25% of the exspected solar neutrinos have been observed. If one goes out from the assumption, that the attempts hitherto proposed for the solution of the problem on the solar neutrino deficits as to be regarded as very unsatisfactory on the one side, while on the other the neutrinos of the β-decay may not exist at all, this looks very troublesome. But there is another possibility of a new interpretation. One has to consider, that in connection with each theoretically until now assumed neutrino of β-decay at the solar p-p- and all joined following fusion -processes precisely one positron will be produced. Exactly this particle will with the probability 1/2 in a triplett state of fixing with an electron of the solar centre plasma at a binding energy of −2029.7 eV create an electric-neutral duotron. This particle assumes fully, inclusive the very welcome factor 1/2, the rǒle of the theoretically dispensable neutrino. This can be regarded as the solution of the solar neutrino-problem. 相似文献
46.
Functional load (FL) quantifies the contributions by phonological contrasts to distinctions made across the lexicon. Previous research has linked particularly low values of FL to sound change. Here, we broaden the scope of enquiry into FL to its evolution at higher values also. We apply phylogenetic methods to examine the diachronic evolution of FL across 90 languages of the Pama–Nyungan (PN) family of Australia. We find a high degree of phylogenetic signal in FL, indicating that FL values covary closely with genealogical structure across the family. Though phylogenetic signals have been reported for phonological structures, such as phonotactics, their detection in measures of phonological function is novel. We also find a significant, negative correlation between the FL of vowel length and of the following consonant—that is, a time-depth historical trade-off dynamic, which we relate to known allophony in modern PN languages and compensatory sound changes in their past. The findings reveal a historical dynamic, similar to transphonologization, which we characterize as a flow of contrastiveness between subsystems of the phonology. Recurring across a language family that spans a whole continent and many millennia of time depth, our findings provide one of the most compelling examples yet of Sapir’s ‘drift’ hypothesis of non-accidental parallel development in historically related languages. 相似文献
47.
Bagrat A. Shainyan Elena N. Suslova Erich Kleinpeter 《Journal of Physical Organic Chemistry》2011,24(12):1188-1192
4,4‐Dimethyl‐4‐silathiane and its S‐oxides [n = 0 ( 1 ), 1 ( 2 ), 2 ( 3 )] were studied experimentally by variable temperature dynamic NMR spectroscopy down to 103 K and the frozen ring inversion was revealed for all three compounds. The barriers for the degenerate ring inversion in 1 and 3 were measured to be 4.8 and 5.0 kcal/mol at the coalescence temperatures of 111 and 116 K, respectively, and practically coincide with the calculated barriers of 4.60 kcal/mol in 1 and 4.46 kcal/mol in 3 . The frozen equilibrium mixture 2‐ax/2‐eq contains 37% of the 2‐ax and 63% of the 2‐eq conformer. The ring inversion barrier proved to be ca. 4.8 kcal/mol. Calculations at the B3LYP/6‐311+G(d,p) level of theory showed the 2‐ax conformer to be 0.90 kcal/mol more stable than the 2‐eq conformer in the gas phase whereas in solution the relative stability of the conformers calculated using the PCM model at the same level of theory is inverted to become 0.19 (in CHCl3) or 0.36 kcal/mol (in DMSO) in favor of the 2‐eq conformer. The chair–chair interconversion mechanism of sulfoxide 2 includes two intermediate energetically equivalent 1,4‐twist forms and the 2,5‐boat transition state: 2‐ax (chair) ? 2 (1,4‐twist) ? [ 2 (2,5‐boat)]≠ ? 2 (1,4‐twist) ? 2‐eq (chair). The calculated ring inversion barriers are 5.1 ( 2‐ax → 2‐eq ) and 4.2 kcal/mol ( 2‐eq → 2‐ax ) in the gas phase, and 4.03 and 4.22 kcal/mol, respectively, in chloroform. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
48.
Research supported in part by NSERC Canada grant A7251. 相似文献
49.
S?ren Diegelmann Vanessa Nieratschker Ursula Werner Jürgen Hoppe Troy Zars Erich Buchner 《BMC neuroscience》2006,7(1):76
Background
Synapsins are abundant synaptic vesicle associated phosphoproteins that are involved in the fine regulation of neurotransmitter release. The Drosophila member of this protein family contains three conserved domains (A, C, and E) and is expressed in most or all synaptic terminals. Similar to mouse mutants, synapsin knock-out flies show no obvious structural defects but are disturbed in complex behaviour, notably learning and memory. 相似文献50.
Meccanica - In this paper the effect of grain fragmentation of a cohesionless granular material on the change of microstructure quantities is investigated using a micropolar continuum model. To... 相似文献