Structures and thermodynamic properties of aluminum oxyhalides: A computational study

Zoltán Varga; Magdolna Hargittai

doi:10.1007/s11224-008-9329-4

Structures and thermodynamic properties of aluminum oxyhalides: A computational study

Zoltán Varga, Magdolna Hargittai

Chemistry (Twin Cities)

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6 Scopus citations

Abstract

The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)₂, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D _2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.

Original language	English (US)
Pages (from-to)	595-602
Number of pages	8
Journal	Structural Chemistry
Volume	19
Issue number	4
DOIs	https://doi.org/10.1007/s11224-008-9329-4
State	Published - Aug 2008

Bibliographical note

Funding Information:
Acknowledgment We acknowledge the support of the Hungarian Scientific Research Fund (OTKA K 60365).

Keywords

(AlOX) dimers
AlOBr
AlOCl
AlOF
AlOI
Aluminum oxyhalides
Molecular structure

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title = "Structures and thermodynamic properties of aluminum oxyhalides: A computational study",

abstract = "The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)2, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D 2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.",

keywords = "(AlOX) dimers, AlOBr, AlOCl, AlOF, AlOI, Aluminum oxyhalides, Molecular structure",

author = "Zolt{\'a}n Varga and Magdolna Hargittai",

note = "Funding Information: Acknowledgment We acknowledge the support of the Hungarian Scientific Research Fund (OTKA K 60365).",

year = "2008",

month = aug,

doi = "10.1007/s11224-008-9329-4",

language = "English (US)",

volume = "19",

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journal = "Structural Chemistry",

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TY - JOUR

T1 - Structures and thermodynamic properties of aluminum oxyhalides

T2 - A computational study

AU - Varga, Zoltán

AU - Hargittai, Magdolna

N1 - Funding Information: Acknowledgment We acknowledge the support of the Hungarian Scientific Research Fund (OTKA K 60365).

PY - 2008/8

Y1 - 2008/8

N2 - The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)2, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D 2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.

AB - The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)2, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D 2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.

KW - (AlOX) dimers

KW - AlOBr

KW - AlOCl

KW - AlOF

KW - AlOI

KW - Aluminum oxyhalides

KW - Molecular structure

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SN - 1040-0400

VL - 19

SP - 595

EP - 602

JO - Structural Chemistry

JF - Structural Chemistry

IS - 4

ER -

Structures and thermodynamic properties of aluminum oxyhalides: A computational study

Abstract

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Keywords

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