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Nitrogen K-shell excitations in complex molecules and polypyrrole. / Pavlychev, A. A.; Hallmeier, K. H.; Hennig, C.; Hennig, L.; Szargan, R.

In: Chemical Physics, Vol. 201, No. 2-3, 15.12.1995, p. 547-555.

Research output: Contribution to journal › Article › peer-review

Harvard

Pavlychev, AA, Hallmeier, KH, Hennig, C, Hennig, L & Szargan, R 1995, 'Nitrogen K-shell excitations in complex molecules and polypyrrole', Chemical Physics, vol. 201, no. 2-3, pp. 547-555. https://doi.org/10.1016/0301-0104(95)00287-1

APA

Pavlychev, A. A., Hallmeier, K. H., Hennig, C., Hennig, L., & Szargan, R. (1995). Nitrogen K-shell excitations in complex molecules and polypyrrole. Chemical Physics, 201(2-3), 547-555. https://doi.org/10.1016/0301-0104(95)00287-1

Vancouver

Pavlychev AA, Hallmeier KH, Hennig C, Hennig L, Szargan R. Nitrogen K-shell excitations in complex molecules and polypyrrole. Chemical Physics. 1995 Dec 15;201(2-3):547-555. https://doi.org/10.1016/0301-0104(95)00287-1

Author

Pavlychev, A. A. ; Hallmeier, K. H. ; Hennig, C. ; Hennig, L. ; Szargan, R. / Nitrogen K-shell excitations in complex molecules and polypyrrole. In: Chemical Physics. 1995 ; Vol. 201, No. 2-3. pp. 547-555.

BibTeX

@article{fad6476d952a46d994e5781ad2a4c274,
title = "Nitrogen K-shell excitations in complex molecules and polypyrrole",
abstract = " Experimental and theoretical studies of nitrogen K-shell near-edge absorption in complex compounds such as thiourea, benzalaniline, pyrrole, polypyrrole, tetraethylammonium, tetrabutylammonium and substituted 2-hydroxy-3-methoxy-benzyl-idene-aniline compounds were carried out. The quasi-atomic model was used in order to calculate the spectral distribution of oscillator strengths for transitions from the N 1s level to excited discrete and continuum states, to explain general trends in the changes of K-shell excitation spectra and to reveal their relationships with chemical bonding of the N atom in the compounds. The performed analysis of theoretical and experimental spectra evidences the central role of splitting of an intense N 1s -1 2p resonance in N K XANES formation in all compounds under study. The influence of the electronic charge transfer, bond conjugation and localization on the energies and intensities of π * and σ * resonances are discussed in detail. The strong connection between interference and chemical bonding effects on the main resonance features of X-ray absorption in the compounds under study is revealed.",
author = "Pavlychev, {A. A.} and Hallmeier, {K. H.} and C. Hennig and L. Hennig and R. Szargan",
year = "1995",
month = dec,
day = "15",
doi = "10.1016/0301-0104(95)00287-1",
language = "English",
volume = "201",
pages = "547--555",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "2-3",

}

RIS

TY - JOUR

T1 - Nitrogen K-shell excitations in complex molecules and polypyrrole

AU - Pavlychev, A. A.

AU - Hallmeier, K. H.

AU - Hennig, C.

AU - Hennig, L.

AU - Szargan, R.

PY - 1995/12/15

Y1 - 1995/12/15

N2 - Experimental and theoretical studies of nitrogen K-shell near-edge absorption in complex compounds such as thiourea, benzalaniline, pyrrole, polypyrrole, tetraethylammonium, tetrabutylammonium and substituted 2-hydroxy-3-methoxy-benzyl-idene-aniline compounds were carried out. The quasi-atomic model was used in order to calculate the spectral distribution of oscillator strengths for transitions from the N 1s level to excited discrete and continuum states, to explain general trends in the changes of K-shell excitation spectra and to reveal their relationships with chemical bonding of the N atom in the compounds. The performed analysis of theoretical and experimental spectra evidences the central role of splitting of an intense N 1s -1 2p resonance in N K XANES formation in all compounds under study. The influence of the electronic charge transfer, bond conjugation and localization on the energies and intensities of π * and σ * resonances are discussed in detail. The strong connection between interference and chemical bonding effects on the main resonance features of X-ray absorption in the compounds under study is revealed.

AB - Experimental and theoretical studies of nitrogen K-shell near-edge absorption in complex compounds such as thiourea, benzalaniline, pyrrole, polypyrrole, tetraethylammonium, tetrabutylammonium and substituted 2-hydroxy-3-methoxy-benzyl-idene-aniline compounds were carried out. The quasi-atomic model was used in order to calculate the spectral distribution of oscillator strengths for transitions from the N 1s level to excited discrete and continuum states, to explain general trends in the changes of K-shell excitation spectra and to reveal their relationships with chemical bonding of the N atom in the compounds. The performed analysis of theoretical and experimental spectra evidences the central role of splitting of an intense N 1s -1 2p resonance in N K XANES formation in all compounds under study. The influence of the electronic charge transfer, bond conjugation and localization on the energies and intensities of π * and σ * resonances are discussed in detail. The strong connection between interference and chemical bonding effects on the main resonance features of X-ray absorption in the compounds under study is revealed.

UR - http://www.scopus.com/inward/record.url?scp=21344438799&partnerID=8YFLogxK

U2 - 10.1016/0301-0104(95)00287-1

DO - 10.1016/0301-0104(95)00287-1

M3 - Article

AN - SCOPUS:21344438799

VL - 201

SP - 547

EP - 555

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2-3

ER -

ID: 43210466