Photoelectron Spectroscopy of Molecular Systems and Quantum-Chemical Calculations in Terms of the Density Functional Theory: Iron pi-Complexes L-Fe(CO)3

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Photoelectron Spectroscopy of Molecular Systems and Quantum-Chemical Calculations in Terms of the Density Functional Theory: Iron pi-Complexes L-Fe(CO)3. / Krauklis, I. V.; Chizhov, Yu. V.

In: Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Vol. 96, No. 1, 2004, p. 47-56.

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

BibTeX

@article{170548facec3484aa5b3d86c6def92ad,

title = "Photoelectron Spectroscopy of Molecular Systems and Quantum-Chemical Calculations in Terms of the Density Functional Theory: Iron pi-Complexes L-Fe(CO)3",

abstract = "Abstract—The HeI and NeI photoelectron spectra of irontricarboniyl complexes with cyclic diene ligands a—methylstyrene, orthoquinodimethane, and cyclooctatetraene were obtained. The results of quantum-chemical calculations of the molecules of these compounds in the approximation of the density functional theory (B3LYP/6-31G*) are presented. It is shown that this approximation describes well the excited ionic states of the complexes under study. The relative ionization cross sections and 3d, which characterize the probability of removal of electrons from the molecular -ligand and 3d-metal orbitals, are estimated. The mechanism of the selective coordination of the Fe(CO)3 groups to corresponding organic ligands is discussed. The energies of the L-Fe(CO)3 chemical bond are calculated",

keywords = "DFT calculations, Photoelectron Spectrum",

author = "Krauklis, {I. V.} and Chizhov, {Yu. V.}",

year = "2004",

language = "русский",

volume = "96",

pages = "47--56",

journal = "OPTICS AND SPECTROSCOPY",

issn = "0030-400X",

publisher = "Pleiades Publishing",

number = "1",

}

RIS

TY - JOUR

T1 - Photoelectron Spectroscopy of Molecular Systems and Quantum-Chemical Calculations in Terms of the Density Functional Theory: Iron pi-Complexes L-Fe(CO)3

AU - Krauklis, I. V.

AU - Chizhov, Yu. V.

PY - 2004

Y1 - 2004

N2 - Abstract—The HeI and NeI photoelectron spectra of irontricarboniyl complexes with cyclic diene ligands a—methylstyrene, orthoquinodimethane, and cyclooctatetraene were obtained. The results of quantum-chemical calculations of the molecules of these compounds in the approximation of the density functional theory (B3LYP/6-31G*) are presented. It is shown that this approximation describes well the excited ionic states of the complexes under study. The relative ionization cross sections and 3d, which characterize the probability of removal of electrons from the molecular -ligand and 3d-metal orbitals, are estimated. The mechanism of the selective coordination of the Fe(CO)3 groups to corresponding organic ligands is discussed. The energies of the L-Fe(CO)3 chemical bond are calculated

AB - Abstract—The HeI and NeI photoelectron spectra of irontricarboniyl complexes with cyclic diene ligands a—methylstyrene, orthoquinodimethane, and cyclooctatetraene were obtained. The results of quantum-chemical calculations of the molecules of these compounds in the approximation of the density functional theory (B3LYP/6-31G*) are presented. It is shown that this approximation describes well the excited ionic states of the complexes under study. The relative ionization cross sections and 3d, which characterize the probability of removal of electrons from the molecular -ligand and 3d-metal orbitals, are estimated. The mechanism of the selective coordination of the Fe(CO)3 groups to corresponding organic ligands is discussed. The energies of the L-Fe(CO)3 chemical bond are calculated

KW - DFT calculations

KW - Photoelectron Spectrum

UR - https://link.springer.com/article/10.1134%2F1.1643984

M3 - статья

VL - 96

SP - 47

EP - 56

JO - OPTICS AND SPECTROSCOPY

JF - OPTICS AND SPECTROSCOPY

SN - 0030-400X

IS - 1

ER -

ID: 5512280