High-resolution infrared spectroscopy of the charge-transfer complex [Ar- N 2] +.: A combined experimental/theoretical study

H. Verbraak; J. N.P. Van Stralen; J. Bouwman; J. S. De Klerk; D. Verdes; H. Linnartz; F. M. Bickelhaupt

doi:10.1063/1.2039083

High-resolution infrared spectroscopy of the charge-transfer complex [Ar- N ₂] ^+.: A combined experimental/theoretical study

H. Verbraak, J. N.P. Van Stralen, J. Bouwman, J. S. De Klerk, D. Verdes, H. Linnartz, F. M. Bickelhaupt

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Abstract

A combined experimental and theoretical study of the charge-transfer complex [Ar- N2] ⁺⁺ is presented. Nearly 50 transitions split by spin-rotation interaction have been observed by means of infrared diode laser absorption spectroscopy in a supersonic planar plasma expansion. The band origin is at 2272.2563 (18) cm-1 and rotational constants in the ground and vibrationally (NN-stretch) excited state amount to 0.128 701 (8) cm-1 and 0.128 203 (8) cm-1, respectively. The interpretation of the data in terms of a charge switch upon complexation is supported by new ab initio calculations. The best estimate for a linear equilibrium structure yields Re (NN) =1.102 Å and Re (Ar-N) =2.190 Å. Predictions for molecular parameters not directly available from the experimental results are presented as well. Furthermore, the electronic structure and Ar-N bonding mechanism of [Ar- N2] ⁺⁺ have been analyzed in detail. The Ar-N bond is a textbook example of a classical 2-center-3-electron bond.

Original language	English
Article number	144305
Journal	Journal of Chemical Physics
Volume	123
Issue number	14
DOIs	https://doi.org/10.1063/1.2039083
Publication status	Published - 8 Oct 2005
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{ac23e4f9b7e346f18c194705456fca66,

title = "High-resolution infrared spectroscopy of the charge-transfer complex [Ar- N 2] +.: A combined experimental/theoretical study",

abstract = "A combined experimental and theoretical study of the charge-transfer complex [Ar- N2] ++ is presented. Nearly 50 transitions split by spin-rotation interaction have been observed by means of infrared diode laser absorption spectroscopy in a supersonic planar plasma expansion. The band origin is at 2272.2563 (18) cm-1 and rotational constants in the ground and vibrationally (NN-stretch) excited state amount to 0.128 701 (8) cm-1 and 0.128 203 (8) cm-1, respectively. The interpretation of the data in terms of a charge switch upon complexation is supported by new ab initio calculations. The best estimate for a linear equilibrium structure yields Re (NN) =1.102 {\AA} and Re (Ar-N) =2.190 {\AA}. Predictions for molecular parameters not directly available from the experimental results are presented as well. Furthermore, the electronic structure and Ar-N bonding mechanism of [Ar- N2] ++ have been analyzed in detail. The Ar-N bond is a textbook example of a classical 2-center-3-electron bond.",

author = "H. Verbraak and \{Van Stralen\}, \{J. N.P.\} and J. Bouwman and \{De Klerk\}, \{J. S.\} and D. Verdes and H. Linnartz and Bickelhaupt, \{F. M.\}",

year = "2005",

month = oct,

day = "8",

doi = "10.1063/1.2039083",

language = "English",

volume = "123",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - High-resolution infrared spectroscopy of the charge-transfer complex [Ar- N 2] +.

T2 - A combined experimental/theoretical study

AU - Verbraak, H.

AU - Van Stralen, J. N.P.

AU - Bouwman, J.

AU - De Klerk, J. S.

AU - Verdes, D.

AU - Linnartz, H.

AU - Bickelhaupt, F. M.

PY - 2005/10/8

Y1 - 2005/10/8

N2 - A combined experimental and theoretical study of the charge-transfer complex [Ar- N2] ++ is presented. Nearly 50 transitions split by spin-rotation interaction have been observed by means of infrared diode laser absorption spectroscopy in a supersonic planar plasma expansion. The band origin is at 2272.2563 (18) cm-1 and rotational constants in the ground and vibrationally (NN-stretch) excited state amount to 0.128 701 (8) cm-1 and 0.128 203 (8) cm-1, respectively. The interpretation of the data in terms of a charge switch upon complexation is supported by new ab initio calculations. The best estimate for a linear equilibrium structure yields Re (NN) =1.102 Å and Re (Ar-N) =2.190 Å. Predictions for molecular parameters not directly available from the experimental results are presented as well. Furthermore, the electronic structure and Ar-N bonding mechanism of [Ar- N2] ++ have been analyzed in detail. The Ar-N bond is a textbook example of a classical 2-center-3-electron bond.

AB - A combined experimental and theoretical study of the charge-transfer complex [Ar- N2] ++ is presented. Nearly 50 transitions split by spin-rotation interaction have been observed by means of infrared diode laser absorption spectroscopy in a supersonic planar plasma expansion. The band origin is at 2272.2563 (18) cm-1 and rotational constants in the ground and vibrationally (NN-stretch) excited state amount to 0.128 701 (8) cm-1 and 0.128 203 (8) cm-1, respectively. The interpretation of the data in terms of a charge switch upon complexation is supported by new ab initio calculations. The best estimate for a linear equilibrium structure yields Re (NN) =1.102 Å and Re (Ar-N) =2.190 Å. Predictions for molecular parameters not directly available from the experimental results are presented as well. Furthermore, the electronic structure and Ar-N bonding mechanism of [Ar- N2] ++ have been analyzed in detail. The Ar-N bond is a textbook example of a classical 2-center-3-electron bond.

UR - https://www.scopus.com/pages/publications/26944500510

U2 - 10.1063/1.2039083

DO - 10.1063/1.2039083

M3 - Article

AN - SCOPUS:26944500510

SN - 0021-9606

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 14

M1 - 144305

ER -

High-resolution infrared spectroscopy of the charge-transfer complex [Ar- N ₂] ^+.: A combined experimental/theoretical study

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