A theoretical investigation of the AlC2H4 complex

Jiali Gao; Martin Karplus

doi:10.1016/0009-2614(90)87068-3

A theoretical investigation of the AlC₂H₄ complex

Jiali Gao, Martin Karplus

Chemistry (Twin Cities)

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

14 Scopus citations

Abstract

The structure and bonding of the AlC₂H₄ radical complex and its positive and negative ions have been characterized by ab initio molecular orbital methods. It is found that electron correlation is essential to the binding. A symmetric π-complex between Al atom and C₂H₄ is the global minimum for AlC₂H₄ with a binding enthalpy of 12 kcal/mol at the UMP4SDTQ/6-31 + G(d) level. The complexation energies for the ionic species are predicted to be 12.8 and 25.4 kcal/mol for C₂H₄Al⁺ and C₂H₄Al^-, respectively. The trends in structural change mirror the correlation energy differences of the three systems. The computed CC bond lengthening of 0.07 Å for the ²B₂ ground state of the AlC₂H₄ radical, relative to C₂H₄, is in accord with the estimated increase of 0.12 ± 0.02 Å based on the IR spectrum.

Original language	English (US)
Pages (from-to)	410-415
Number of pages	6
Journal	Chemical Physics Letters
Volume	169
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(90)87068-3
State	Published - Jun 15 1990

Bibliographical note

Funding Information:
This work wass upportedin part by the National ScienceF oundation.C omputationaal ssistanfcreo m Dr. A.D. MacKerelIi s gratefullya cknowledgedTh. e computationswerdeo nea tCray ResearchW. e thank Dr. Eric Wimmer for makingt his possible.

Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.

Access

10.1016/0009-2614(90)87068-3

OpenUrl availability

Full text

Cite this

@article{309bd5a20dc640c29ca95be09dffb7a0,

title = "A theoretical investigation of the AlC2H4 complex",

abstract = "The structure and bonding of the AlC2H4 radical complex and its positive and negative ions have been characterized by ab initio molecular orbital methods. It is found that electron correlation is essential to the binding. A symmetric π-complex between Al atom and C2H4 is the global minimum for AlC2H4 with a binding enthalpy of 12 kcal/mol at the UMP4SDTQ/6-31 + G(d) level. The complexation energies for the ionic species are predicted to be 12.8 and 25.4 kcal/mol for C2H4Al+ and C2H4Al-, respectively. The trends in structural change mirror the correlation energy differences of the three systems. The computed CC bond lengthening of 0.07 {\AA} for the 2B2 ground state of the AlC2H4 radical, relative to C2H4, is in accord with the estimated increase of 0.12 ± 0.02 {\AA} based on the IR spectrum.",

author = "Jiali Gao and Martin Karplus",

note = "Funding Information: This work wass upportedin part by the National ScienceF oundation.C omputationaal ssistanfcreo m Dr. A.D. MacKerelIi s gratefullya cknowledgedTh. e computationswerdeo nea tCray ResearchW. e thank Dr. Eric Wimmer for makingt his possible. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",

year = "1990",

month = jun,

day = "15",

doi = "10.1016/0009-2614(90)87068-3",

language = "English (US)",

volume = "169",

pages = "410--415",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "5",

}

TY - JOUR

T1 - A theoretical investigation of the AlC2H4 complex

AU - Gao, Jiali

AU - Karplus, Martin

N1 - Funding Information: This work wass upportedin part by the National ScienceF oundation.C omputationaal ssistanfcreo m Dr. A.D. MacKerelIi s gratefullya cknowledgedTh. e computationswerdeo nea tCray ResearchW. e thank Dr. Eric Wimmer for makingt his possible. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.

PY - 1990/6/15

Y1 - 1990/6/15

N2 - The structure and bonding of the AlC2H4 radical complex and its positive and negative ions have been characterized by ab initio molecular orbital methods. It is found that electron correlation is essential to the binding. A symmetric π-complex between Al atom and C2H4 is the global minimum for AlC2H4 with a binding enthalpy of 12 kcal/mol at the UMP4SDTQ/6-31 + G(d) level. The complexation energies for the ionic species are predicted to be 12.8 and 25.4 kcal/mol for C2H4Al+ and C2H4Al-, respectively. The trends in structural change mirror the correlation energy differences of the three systems. The computed CC bond lengthening of 0.07 Å for the 2B2 ground state of the AlC2H4 radical, relative to C2H4, is in accord with the estimated increase of 0.12 ± 0.02 Å based on the IR spectrum.

AB - The structure and bonding of the AlC2H4 radical complex and its positive and negative ions have been characterized by ab initio molecular orbital methods. It is found that electron correlation is essential to the binding. A symmetric π-complex between Al atom and C2H4 is the global minimum for AlC2H4 with a binding enthalpy of 12 kcal/mol at the UMP4SDTQ/6-31 + G(d) level. The complexation energies for the ionic species are predicted to be 12.8 and 25.4 kcal/mol for C2H4Al+ and C2H4Al-, respectively. The trends in structural change mirror the correlation energy differences of the three systems. The computed CC bond lengthening of 0.07 Å for the 2B2 ground state of the AlC2H4 radical, relative to C2H4, is in accord with the estimated increase of 0.12 ± 0.02 Å based on the IR spectrum.

UR - http://www.scopus.com/inward/record.url?scp=0037965321&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037965321&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(90)87068-3

DO - 10.1016/0009-2614(90)87068-3

M3 - Article

AN - SCOPUS:0037965321

SN - 0009-2614

VL - 169

SP - 410

EP - 415

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -