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Structure of aluminum(III (μ-oxo)bis [phthalocyaninate]) : A quantum chemical study. / Georg Semenov, S.; Bedrina, M. E.

в: Journal of Structural Chemistry, Том 52, № 5, 10.2011, стр. 996-999.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Georg Semenov, S & Bedrina, ME 2011, 'Structure of aluminum(III (μ-oxo)bis [phthalocyaninate]): A quantum chemical study', Journal of Structural Chemistry, Том. 52, № 5, стр. 996-999.

APA

Georg Semenov, S., & Bedrina, M. E. (2011). Structure of aluminum(III (μ-oxo)bis [phthalocyaninate]): A quantum chemical study. Journal of Structural Chemistry, 52(5), 996-999.

Vancouver

Georg Semenov S, Bedrina ME. Structure of aluminum(III (μ-oxo)bis [phthalocyaninate]): A quantum chemical study. Journal of Structural Chemistry. 2011 Окт.;52(5):996-999.

Author

Georg Semenov, S. ; Bedrina, M. E. / Structure of aluminum(III (μ-oxo)bis [phthalocyaninate]) : A quantum chemical study. в: Journal of Structural Chemistry. 2011 ; Том 52, № 5. стр. 996-999.

BibTeX

@article{a99f1c09535c468e85dee242f88520bb,
title = "Structure of aluminum(III (μ-oxo)bis [phthalocyaninate]): A quantum chemical study",
abstract = "The quantum chemical (U)B3LYP/6-31G(d 5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl) 2O structures with similar energies are obtained: an eclipsed high-symmetry (D 4h) structure with a rectangular AlOAl group and a retarded low-symmetry (C s) structure with the AlOAl bond angle of 167.5°. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl) 2O molecule is 13.46 eV. Original Russian Text",
keywords = "Aluminum(III) (μ-oxo)bis[phthalocyaninate], B3LYP/6-31G, Bond indices, Dication, Ionization potentials, Structure",
author = "{Georg Semenov}, S. and Bedrina, {M. E.}",
year = "2011",
month = oct,
language = "English",
volume = "52",
pages = "996--999",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer Nature",
number = "5",

}

RIS

TY - JOUR

T1 - Structure of aluminum(III (μ-oxo)bis [phthalocyaninate])

T2 - A quantum chemical study

AU - Georg Semenov, S.

AU - Bedrina, M. E.

PY - 2011/10

Y1 - 2011/10

N2 - The quantum chemical (U)B3LYP/6-31G(d 5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl) 2O structures with similar energies are obtained: an eclipsed high-symmetry (D 4h) structure with a rectangular AlOAl group and a retarded low-symmetry (C s) structure with the AlOAl bond angle of 167.5°. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl) 2O molecule is 13.46 eV. Original Russian Text

AB - The quantum chemical (U)B3LYP/6-31G(d 5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl) 2O structures with similar energies are obtained: an eclipsed high-symmetry (D 4h) structure with a rectangular AlOAl group and a retarded low-symmetry (C s) structure with the AlOAl bond angle of 167.5°. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl) 2O molecule is 13.46 eV. Original Russian Text

KW - Aluminum(III) (μ-oxo)bis[phthalocyaninate]

KW - B3LYP/6-31G

KW - Bond indices

KW - Dication

KW - Ionization potentials

KW - Structure

UR - http://www.scopus.com/inward/record.url?scp=84856175569&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:84856175569

VL - 52

SP - 996

EP - 999

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 5

ER -

ID: 9442960