X-ray spectra and electronic structure of the POCl3 molecule

Yumatov, V. D.; Mazalov, L. N.; Okotrub, A. V.; Topol, Igor A.

doi:10.1007/bf00747239

Cited by 7 publications

(8 citation statements)

References 22 publications

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“…How this crystal is used to obtain the C KR spectrum is described elsewhere. 15 The samples were deposited on copper supports and cooled to liquid nitrogen temperature in the vacuum chamber of the X-ray tube operating with a copper anode (U ) 6 kV, I ) 0.5 A). The nonlinear reflection efficiency of the NH 4 AP crystal analyzer allows the reliable measurement of the KR emission of carbon in the energy region of 285-275 eV.…”

Section: Methodsmentioning

confidence: 99%

“…X-ray fluorescence spectra of the samples 1−4 and nontextured polycrystalline graphite were recorded with X-ray spectrometer “Stearat” using a crystal analyzer of ammonium biphthalate (NH 4 AP). How this crystal is used to obtain the C Kα spectrum is described elsewhere . The samples were deposited on copper supports and cooled to liquid nitrogen temperature in the vacuum chamber of the X-ray tube operating with a copper anode ( U = 6 kV, I = 0.5 A).…”

Section: Methodsmentioning

confidence: 99%

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X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures

et al. 2001

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X-ray emission spectroscopy has been applied to examine the electronic structure of onion-like carbon (OLC) generated by the annealing treatment of nanodiamonds (ND). The C Kα spectra of OLC produced in the temperature range of 1600−1900 K were found to be markedly different from the spectrum of particles formed at 2140 K and to be characterized by better ordering of graphitic shells. The latter spectrum was shown to be very similar to the C Kα of polycrystalline graphite, while the former ones exhibited a significant increase of the high-energy maximum that might be caused by the defect structure of graphitic networks forming at the intermediate temperatures. The experimental spectra were compared with the theoretical spectra from quantum-chemical semiempirical AM1 calculation of several models: a fullerene molecule, C240, having icosahedral structure, a C240 molecule incorporating a greater number of nonhexagonal rings, and a holed structure formed by removing pentagons from the icosahedral molecule. The density of high-energy electronic states in the valence band of the graphitic cage was found to be practically invariant to a change in ring statistics but to significantly increase because of localization of electrons on the zigzag sites of a hole boundary.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures

et al. 2001

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“…NAP single crystal was used as a crystal-analyzer. The technique of applying this crystal-analyzer to obtain C Kα spectra is described in ref . Determination accuracy of X-ray band energy was ±0.15 eV.…”

Section: Methodsmentioning

confidence: 99%

X-ray Spectroscopic and Quantum-Chemical Characterization of Hydrofullerene C₆₀H₃₆

et al. 1999

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X-ray emission and X-ray photoelectron investigation of hydrofullerene C 60 H 36 prepared by hydrogen transfer from 9,10-dihydroanthracene to fullerene was performed. Experimental spectra were interpreted by the results of quantum-chemical calculations of three isomers using PM3 semiempirical method. Cls and C KR spectra of hydrofullerene C 60 H 36 are in the closest agreement with the theoretical spectra of T symmetry isomer in which the benzenoid rings occupy tetrahedral positions. Comparison between X-ray emission spectra of C 60 , C 60 H 36 and C 6 H 6 shows that benzenoid fragments are really involved in hydrofullerene structure.

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“…The X-ray fluorescence spectrum of C 60 F 48 was recorded with a “Stearat” spectrometer using an ammonium biphthalate (NAP) single crystal as a crystal analyzer. This crystal has nonlinear reflection efficiency, which is corrected by the procedure described elsewhere . The sample was deposited on the copper supports and cooled to liquid nitrogen temperature in the vacuum chamber of the X-ray tube with the copper anode ( U = 6 kV, I = 0.5 A).…”

Section: Methodsmentioning

confidence: 99%

Electronic Structure of the Fluorinated Fullerene C₆₀F₄₈

1999

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The electronic structure of the fluorinated fullerene C60F48 has been studied by X-ray fluorescence spectroscopy. The C Kα spectrum of the compound has the double-humped profile with the well-defined high-energy shoulder. To interpret the C Kα spectrum and investigate the chemical bonding of C60F48, a chiral structure of D 3 symmetry was calculated at the ab initio Hartree−Fock (HF) level using the 6-31G basis set. The electron density from the highest occupied molecular orbitals (HOMOs) of the D 3 isomer is mainly localized on the carbon double bonds, and the contribution of 2p electrons of the fluorinated carbon atoms to these orbitals is also noticeable. The high-energy shoulder on the C Kα spectrum was shown to correspond to the electron transitions from HOMOs of C60F48 to 1s orbital vacancies of the carbon atoms attached to the fluorine atoms, and therefore the occurrence of this shoulder does not relate to the number of π electrons in the molecule. The molecular orbital structure of C60F48 was schematized as a set of blocks; the MOs were distinguished by the type of the chemical bonding between the atoms. Such orbital separation allowed a successful interpretation of the main features of the ultraviolet photoelectron spectrum of the fluorinated fullerene C60F48.

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X-ray spectra and electronic structure of the POCl3 molecule

Cited by 7 publications

References 22 publications

X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures

X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures

X-ray Spectroscopic and Quantum-Chemical Characterization of Hydrofullerene C₆₀H₃₆

Electronic Structure of the Fluorinated Fullerene C₆₀F₄₈

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X-ray spectra and electronic structure of the POCl3 molecule

Cited by 7 publications

References 22 publications

X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures

X-ray Emission Studies of the Valence Band of Nanodiamonds Annealed at Different Temperatures

X-ray Spectroscopic and Quantum-Chemical Characterization of Hydrofullerene C60H36

Electronic Structure of the Fluorinated Fullerene C60F48

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Product

Resources

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X-ray Spectroscopic and Quantum-Chemical Characterization of Hydrofullerene C₆₀H₃₆

Electronic Structure of the Fluorinated Fullerene C₆₀F₄₈