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X-Ray and X-ray Photoelectron Spectroscopy Studies of the Electronic Structure of Borane Derivatives
V. D. Yumatov E. A. Il'inchik L. N. Mazalov O. V. Volkov V. V. Volkov 《Journal of Structural Chemistry》2001,42(2):281-295
This paper reviews the results of electronic structure studies of a number of typical members of borane series by X-ray and X-ray photoelectron spectroscopy using quantum chemical calculations. Fragment analysis of the molecular orbital structure is given. The nature of chemical interaction in boron cluster compounds is studied on models: simple molecules NH3, BH3, and BF3 and their adducts NH3BH3 and NH3BF3. The electronic structure of B10H12L2 type compounds with Lewis bases L = NH3, (CH3)2S, (C6H5)3P is analyzed. The complexes are considered in terms of the concept of donor–acceptor interactions between the fragments. The donor–acceptor bond has contributions from both occupied and vacant acceptor orbitals. X-ray photoelectron data on the charged states of atoms in the compounds are overviewed. Electron distribution in complex compounds with transition metals [(1,2-B9C2H11)2M]–, M = FeIII, CoIII, NiIII, and NiIV and chain type polycobaltocarborane anions {[(3)-1,2-B9C2H11]2Co
n
[(3,6)-1,2-B8C2H10]n-1}
n–
, n = 2-7, is considered. 相似文献
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The electronic structure of the benzaldehyde molecule has been studied by X-ray emission spectroscopy. The gas-phase O-K- and C-K-spectra of this compound have been obtained. MNDO quantum-chemical calculations have been carried out. The structure of the MO's of benzaldehyde has been compared with those of benzene and formaldehyde molecules. The character of the p-p interaction of the phenyl and formyl fragments has been considered. The contribution of the latter to the highest occupied molecular orbitals of the-system has been shown to be small.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1033–1037, June, 1994. 相似文献
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A. S. Barabash V. Ya. Bradnova V. V. Dubinina N. P. Egorenkova S. I. Konovalov E. A. Pozharova N. G. Polukhina V. A. Smirnitskii N. I. Starkov Tan Nang So M. M. Chernyavskii T. V. Shchedrina V. I. Yumatov 《Bulletin of the Lebedev Physics Institute》2012,39(10):300-304
Ranges of monochromatic muons in nuclear photoemulsion, produced in the ?? ?? ??? ?? decay, are measured by the coordinate method to determine their energy by the range. The variance of the muon energymeasured by this method ?? ?? = (0.11±0.01) MeV, which corresponds to the accuracy of the determination of the charged particle energy by the range in nuclear emulsion ??3.1%. The developed technique will allow electron energy measurements in the 2??-decay (??3 MeV)with an accuracy of (5?C6)%. 相似文献
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V. D. Yumatov A. V. Okotrub G. G. Furin N. F. Salakhutdinov 《Russian Chemical Bulletin》1997,46(8):1389-1395
The electronic structure of fluorobenzene was investigated by X-ray emission spectroscopy (using the F−Kα- and C−Kα-spectra)
and quantum-chemical MNDO calculations. Molecular orbitals of fluorobenzene were compared with those of benzene and hydrogen
fluoride. The Pπ−pπ-interaction between the phenyl ring and the fluorine atom in the fluorobenzene molecule is weak for both the outer and inner
π levels.
For Part 2, see Ref. 1.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1454–1460, August, 1997. 相似文献
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The electronic structure of the pyridine molecule has been investigated by x-ray emission spectroscopy. The NK
y and CK
y emission spectra have been measured. Ab initio and MNDO calculations have been carried out and individual bands in the spectra have been identified subsequently. The calculations produce spectral contours which approximate those of the experimental spectra.For Communication 3 see [1].Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1484–1487, November, 1993. 相似文献
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The electronic structure of has been studied by X-ray spectroscopy. SK
, SL
2,3- and CK
±-spectra were obtained. Theoretical spectra were constructed on the basis of ab initio and MNDO calculations and the experimental results were interpreted. The HOMO is an orbital in which the electron density is localized on the carbon atoms. Conclusions about the occupancy of the lowest 3d orbital were reached from the experimental results.For Communcation 1, see [1].Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1188–1193, September, 1993. 相似文献
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G.G. Furin G.G. Yakobson V.D. Yumatov L.N. Mazalov A.V. Okotrub 《Journal of fluorine chemistry》1985,28(3):241-256
Fluorine Kα X-ray emission spectra have been measured and interpreted using UV photoelectron and X-ray photoelectron spectral data and the results of quantum-chemical calculations, for a series of fluorine-containing organic molecules: CH3F, n-C5F12, polytetrafluoroethylene, tetrafluoroethylene, 4-XC6H4F (X = H, F, NH2, NO2), 1,3-difluorobenzene, 1,2,4,5-tetrafluorobenzene, 1,4-difluorobenzene, C6F5X (X = H, F, SCH3, OCH3, CN, NO2, C6F5, P(OCH3)2), pentafluoropyridine, octafluoronaphthalene and 2,4-dinitrofluorobenzene, all in solid or gaseous states. It has been concluded that the fluorine 2pAO contribution to the highest occupied π-orbitals of the benzene ring and π-orbital of the ethylene bond is small: it is somewhat higher for a system of lower-lying π-orbitals and the highest for σ-orbitals. CH3F is assumed to have hyperconjugation. 相似文献