Density functional theory study on the bridge structure in dimeric aluminum (III) water complexes

Qiang Miao, Qing Cao, Shuping Bi

Research output: Contribution to journalArticle

Abstract

The use of density functional theory (DFT) to calculate the proton transfer phenomena of dimeric aluminum (III) water complexes. Investigations show that the species with a small amount of charge had the tendancy towards a five-coordinate trigonal bipyramid configuration. It was found that the water molecules could not provide enough negative charge to serve as a bridging ligand to stabilize the Al (III) ions. The results show that the energy differences among the isomers of hydroxyl Al could convert into each other easily at room temperature.

Original languageEnglish (US)
Pages (from-to)4650-4656
Number of pages7
JournalJournal of Chemical Physics
Volume121
Issue number10
DOIs
StatePublished - Sep 8 2004

Fingerprint

bridges (structures)
Aluminum
Density functional theory
density functional theory
aluminum
Proton transfer
Water
Isomers
Hydroxyl Radical
water
isomers
Ions
Ligands
ligands
Molecules
protons
room temperature
configurations
molecules
ions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Density functional theory study on the bridge structure in dimeric aluminum (III) water complexes. / Miao, Qiang; Cao, Qing; Bi, Shuping.

In: Journal of Chemical Physics, Vol. 121, No. 10, 08.09.2004, p. 4650-4656.

Research output: Contribution to journalArticle

@article{c2dac186cbf945cfb85ae001e46419a9,
title = "Density functional theory study on the bridge structure in dimeric aluminum (III) water complexes",
abstract = "The use of density functional theory (DFT) to calculate the proton transfer phenomena of dimeric aluminum (III) water complexes. Investigations show that the species with a small amount of charge had the tendancy towards a five-coordinate trigonal bipyramid configuration. It was found that the water molecules could not provide enough negative charge to serve as a bridging ligand to stabilize the Al (III) ions. The results show that the energy differences among the isomers of hydroxyl Al could convert into each other easily at room temperature.",
author = "Qiang Miao and Qing Cao and Shuping Bi",
year = "2004",
month = "9",
day = "8",
doi = "10.1063/1.1778133",
language = "English (US)",
volume = "121",
pages = "4650--4656",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "10",

}

TY - JOUR

T1 - Density functional theory study on the bridge structure in dimeric aluminum (III) water complexes

AU - Miao, Qiang

AU - Cao, Qing

AU - Bi, Shuping

PY - 2004/9/8

Y1 - 2004/9/8

N2 - The use of density functional theory (DFT) to calculate the proton transfer phenomena of dimeric aluminum (III) water complexes. Investigations show that the species with a small amount of charge had the tendancy towards a five-coordinate trigonal bipyramid configuration. It was found that the water molecules could not provide enough negative charge to serve as a bridging ligand to stabilize the Al (III) ions. The results show that the energy differences among the isomers of hydroxyl Al could convert into each other easily at room temperature.

AB - The use of density functional theory (DFT) to calculate the proton transfer phenomena of dimeric aluminum (III) water complexes. Investigations show that the species with a small amount of charge had the tendancy towards a five-coordinate trigonal bipyramid configuration. It was found that the water molecules could not provide enough negative charge to serve as a bridging ligand to stabilize the Al (III) ions. The results show that the energy differences among the isomers of hydroxyl Al could convert into each other easily at room temperature.

UR - http://www.scopus.com/inward/record.url?scp=4544372724&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4544372724&partnerID=8YFLogxK

U2 - 10.1063/1.1778133

DO - 10.1063/1.1778133

M3 - Article

C2 - 15332896

AN - SCOPUS:4544372724

VL - 121

SP - 4650

EP - 4656

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

ER -