Direct determination of the permanent dipole moments and structures of Al-CH3CN and Al-NH3 by using a 2-m electrostatic hexapole field

Kohei Imura, T. Kawashima, H. Ohoyama, T. Kasai

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The supersonic beams of the (1-1) metal-ligand complexes of Al-CH3CN and Al-NH3 were produced by a laser evaporation method. Nondestructive structure selection of the complexes and the dipole moment determination were performed by using a 2-m electrostatic hexapole field. The experimentally determined permanent dipole moments are 1.2 ± 0.1 D for Al-CH3CN and 2.7 ± 0.2 D for Al-NH3. We find that the dipole moment of Al-NH3 becomes larger than that of neat NH3, while the formation of the Al-CH3CN complex produces a smaller dipole moment than that of neat CH3CN on the other hand. We performed the ab initio calculations to draw out plausible complex structures and to clarify the bonding character after formation of the complex, and we made comparisons with the computational results done by several groups. The Mulliken population analysis suggests the Al→CH3CN charge flow, but on the other hand the Natural population analysis indicates very little charge flow. For the Al-NH3 complex, the polarization effect of NH3 and the N→Al σ donation would enhance the dipole moment strength. However, there still remains a controversial disagreement between the theoretical predictions and the experimental results. Further experimental determination using the hexapole method for various metal-ligand complexes and clusters could reveal the basic nature of interaction in the complex systems in general, and this method would complement theoretical calculations.

Original languageEnglish
Pages (from-to)6367-6371
Number of pages5
JournalJournal of the American Chemical Society
Volume123
Issue number26
DOIs
Publication statusPublished - 2001
Externally publishedYes

Fingerprint

Dipole moment
Static Electricity
Coordination Complexes
Electric fields
Ligands
Population
Metals
Lasers
Large scale systems
Evaporation
Polarization

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Direct determination of the permanent dipole moments and structures of Al-CH3CN and Al-NH3 by using a 2-m electrostatic hexapole field. / Imura, Kohei; Kawashima, T.; Ohoyama, H.; Kasai, T.

In: Journal of the American Chemical Society, Vol. 123, No. 26, 2001, p. 6367-6371.

Research output: Contribution to journalArticle

@article{268dfc8e3ed94c6f931077495a5e557c,
title = "Direct determination of the permanent dipole moments and structures of Al-CH3CN and Al-NH3 by using a 2-m electrostatic hexapole field",
abstract = "The supersonic beams of the (1-1) metal-ligand complexes of Al-CH3CN and Al-NH3 were produced by a laser evaporation method. Nondestructive structure selection of the complexes and the dipole moment determination were performed by using a 2-m electrostatic hexapole field. The experimentally determined permanent dipole moments are 1.2 ± 0.1 D for Al-CH3CN and 2.7 ± 0.2 D for Al-NH3. We find that the dipole moment of Al-NH3 becomes larger than that of neat NH3, while the formation of the Al-CH3CN complex produces a smaller dipole moment than that of neat CH3CN on the other hand. We performed the ab initio calculations to draw out plausible complex structures and to clarify the bonding character after formation of the complex, and we made comparisons with the computational results done by several groups. The Mulliken population analysis suggests the Al→CH3CN charge flow, but on the other hand the Natural population analysis indicates very little charge flow. For the Al-NH3 complex, the polarization effect of NH3 and the N→Al σ donation would enhance the dipole moment strength. However, there still remains a controversial disagreement between the theoretical predictions and the experimental results. Further experimental determination using the hexapole method for various metal-ligand complexes and clusters could reveal the basic nature of interaction in the complex systems in general, and this method would complement theoretical calculations.",
author = "Kohei Imura and T. Kawashima and H. Ohoyama and T. Kasai",
year = "2001",
doi = "10.1021/ja010055g",
language = "English",
volume = "123",
pages = "6367--6371",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "26",

}

TY - JOUR

T1 - Direct determination of the permanent dipole moments and structures of Al-CH3CN and Al-NH3 by using a 2-m electrostatic hexapole field

AU - Imura, Kohei

AU - Kawashima, T.

AU - Ohoyama, H.

AU - Kasai, T.

PY - 2001

Y1 - 2001

N2 - The supersonic beams of the (1-1) metal-ligand complexes of Al-CH3CN and Al-NH3 were produced by a laser evaporation method. Nondestructive structure selection of the complexes and the dipole moment determination were performed by using a 2-m electrostatic hexapole field. The experimentally determined permanent dipole moments are 1.2 ± 0.1 D for Al-CH3CN and 2.7 ± 0.2 D for Al-NH3. We find that the dipole moment of Al-NH3 becomes larger than that of neat NH3, while the formation of the Al-CH3CN complex produces a smaller dipole moment than that of neat CH3CN on the other hand. We performed the ab initio calculations to draw out plausible complex structures and to clarify the bonding character after formation of the complex, and we made comparisons with the computational results done by several groups. The Mulliken population analysis suggests the Al→CH3CN charge flow, but on the other hand the Natural population analysis indicates very little charge flow. For the Al-NH3 complex, the polarization effect of NH3 and the N→Al σ donation would enhance the dipole moment strength. However, there still remains a controversial disagreement between the theoretical predictions and the experimental results. Further experimental determination using the hexapole method for various metal-ligand complexes and clusters could reveal the basic nature of interaction in the complex systems in general, and this method would complement theoretical calculations.

AB - The supersonic beams of the (1-1) metal-ligand complexes of Al-CH3CN and Al-NH3 were produced by a laser evaporation method. Nondestructive structure selection of the complexes and the dipole moment determination were performed by using a 2-m electrostatic hexapole field. The experimentally determined permanent dipole moments are 1.2 ± 0.1 D for Al-CH3CN and 2.7 ± 0.2 D for Al-NH3. We find that the dipole moment of Al-NH3 becomes larger than that of neat NH3, while the formation of the Al-CH3CN complex produces a smaller dipole moment than that of neat CH3CN on the other hand. We performed the ab initio calculations to draw out plausible complex structures and to clarify the bonding character after formation of the complex, and we made comparisons with the computational results done by several groups. The Mulliken population analysis suggests the Al→CH3CN charge flow, but on the other hand the Natural population analysis indicates very little charge flow. For the Al-NH3 complex, the polarization effect of NH3 and the N→Al σ donation would enhance the dipole moment strength. However, there still remains a controversial disagreement between the theoretical predictions and the experimental results. Further experimental determination using the hexapole method for various metal-ligand complexes and clusters could reveal the basic nature of interaction in the complex systems in general, and this method would complement theoretical calculations.

UR - http://www.scopus.com/inward/record.url?scp=0034801473&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034801473&partnerID=8YFLogxK

U2 - 10.1021/ja010055g

DO - 10.1021/ja010055g

M3 - Article

VL - 123

SP - 6367

EP - 6371

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 26

ER -