排序方式: 共有61条查询结果,搜索用时 15 毫秒
1.
Mossety-Leszczak Beata Kisiel Maciej Lechowicz Jaromir B. Buszta Natalia Ostatek Robert Włodarska Magdalena 《Journal of Thermal Analysis and Calorimetry》2019,138(4):2435-2444
Journal of Thermal Analysis and Calorimetry - The curing behaviour of the composition of a liquid-crystalline diepoxy monomer (LCEM) with the central triaromatic mesogenic group was studied using... 相似文献
2.
3.
Vadim V. Ilyushin Zbigniew Kisiel Heinrich Mäder 《Journal of Molecular Spectroscopy》2010,259(1):26-12194
A new program is described for fitting rotation-torsion energy levels in molecules like toluene, in which the frame (C6H5) has C2v symmetry and the methyl top has C3v symmetry, i.e., for molecules where the internal rotation barrier is expanded in cos6nα, where α is the internal rotation angle and n = 1,2,…. The program is based on the theoretical framework developed by Sørensen and Pedersen in their application of the Longuet-Higgins permutation-inversion group G12 to the microwave spectrum of CH3NO2. It is specifically designed for sixfold barrier molecules, and allows the user to select almost any symmetry-allowed torsion-rotation term for inclusion in the fitting Hamiltonian. This program leads to a very successful fit of transitions in the microwave spectrum of toluene characterized by J ? 30, Ka ? 12, and by the free-rotor quantum number ∣m∣ ? 3. In these fits we included both published and rather extensive unpublished new measurements, for which fits using other torsion-rotation programs have not been very successful. The fit presented here uses 28 parameters to give an overall standard deviation of 7.4 kHz for 372 line frequencies, and results in a much improved value for the sixfold barrier for toluene, V6 = 13.832068(3) cal mol−1. 相似文献
4.
Hydrogen Bond Cooperativity and the Three‐Dimensional Structures of Water Nonamers and Decamers 下载免费PDF全文
Dr. Cristóbal Pérez Dr. Daniel P. Zaleski Nathan A. Seifert Dr. Berhane Temelso Prof. George C. Shields Prof. Zbigniew Kisiel Prof. Brooks H. Pate 《Angewandte Chemie (International ed. in English)》2014,53(52):14368-14372
Broadband rotational spectroscopy of water clusters produced in a pulsed molecular jet expansion has been used to determine the oxygen atom geometry in three isomers of the nonamer and two isomers of the decamer. The isomers for each cluster size have the same nominal geometry but differ in the arrangement of their hydrogen bond networks. The nearest neighbor O? O distances show a characteristic pattern for each hydrogen bond network isomer that is caused by three‐body effects that produce cooperative hydrogen bonding. The observed structures are the lowest energy cluster geometries identified by quantum chemistry and the experimental and theoretical O? O distances are in good agreement. The cooperativity effects revealed by the hydrogen bond O? O distance variations are shown to be consistent with a simple model for hydrogen bonding in water that takes into account the cooperative and anticooperative bonding effects of nearby water molecules. 相似文献
5.
New determinations of the ground-state electric dipole moments of acrylonitrile and propionitrile have been made from Stark effect measurements at conditions of supersonic expansion. The measurements were made on selected Stark lobes of fully resolved hyperfine components of several lowest-J rotational transitions. The results are μa = 3.821(3) D, μb = 0.687(8) D, μtot = 3.882(3) D for acrylonitrile, and μa = 3.816(3) D, μb = 1.235(1) D, μtot = 4.011(3) D for propionitrile. The new value of μb for acrylonitrile is appreciably different from those reported previously and it has been substantiated by both ab initio calculations and relative intensity measurements. The new dipole moment implies a considerable revision in the calculated intensities of the strongest THz-region rotational transitions of acrylonitrile, to 59% of previous values. 相似文献
6.
Janusz Malarz Anna Stojakowska Wanda Kisiel 《Applied biochemistry and biotechnology》2013,170(7):1589-1601
Foam fractionation is a promising method for separation and concentration of biochemicals. It is simple, easily scalable, inexpensive, and environment friendly. Foam fractionation thus represents an alternative to the traditional methods used for immunoglobulin enrichment. However, little, if any, literature exists documenting the utilization of foam fractionation in the enrichment of immunoglobulins. Milk were utilized as an immunoglobulin source to serve as examples of a real system in this study. The investigation examined the effects of varying five different process parameters: the initial pH value, the initial concentration of immunoglobulin, the nitrogen flow rate, the column height, and the foaming time. Experimental results demonstrated that immunoglobulin could effectively be enriched from milk by foam fractionation. The maximum enrichment ratio with pretreatment (using pH 4.6 precipitation) was 6.30 along with a more than 92 % recovery for IgG and an enrichment ratio of 5.1 with 85 % recovery for IgM. 相似文献
7.
8.
Zbigniew Kisiel Lech Pszczó?kowski Manfred Winnewisser Eric Herbst 《Journal of Molecular Spectroscopy》2005,233(2):231-243
We report the results of a comprehensive reinvestigation of the rotational spectrum of diethyl ether based on broadband millimetre-wave spectra recently recorded at The Ohio State University and in Warsaw, covering the frequency region 108-366 GHz. The data set for the ground vibrational state of trans-trans diethyl ether has been extended to over 2000 lines and improved spectroscopic constants have been determined. Rotational spectra in the first excited vibrational states of the three lowest vibrational modes of trans-trans-diethyl ether, ν20, ν39, and ν12 have been assigned. The v20 = 1 and v39 = 1 states are near 100 cm−1 in vibrational term value and are coupled by a strong c-axis Coriolis interaction, which gives rise to many spectacular manifestations in the rotational spectrum. All of these effects have been successfully fitted for a dataset comprising over 3000 transitions, leading to precise determination of the energy difference between these states, (ΔE/hc)=10.400222(5) cm−1. A newly developed software package for assignment and analysis of broadband spectra is described and made available. 相似文献
9.
The electronic structure of Si(1 1 1)-(6 × 6)Au surface covered with submonolayer amount of Pb is investigated using scanning tunneling spectroscopy. Already in small islands of Pb with thickness of 1 ML Pb(1 1 1) and with the diameter of only about 2 nm we detected the quantized electronic state with energy 0.55 eV below the Fermi level. Similarly, the I(V) characteristics made for the Si(1 1 1)-(6 × 6)Au surface reveal a localized energy state 0.3 eV below the Fermi level. These energies result from fitting of the theoretical curves to the experimental data. The calculations are based on tight binding Hubbard model. The theoretical calculations clearly show prominent modification of the I(V) curve due to variation of electronic and topographic properties of the STM tip apex. 相似文献
10.