The microwave spectrum and molecular structure for Fe(NO)2(CO)2

S. G. Kukolich; D. W. Wallace; D. M. Wickwire; S. M. Sickafoose; M. A. Roehrig

doi:10.1021/j100139a011

The microwave spectrum and molecular structure for Fe(NO)₂(CO)₂

S. G. Kukolich, D. W. Wallace, D. M. Wickwire, S. M. Sickafoose, M. A. Roehrig

Chemistry and Biochemistry

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Abstract

Microwave spectra for five isotopomers of iron dinitrosyl dicarbonyl were measured in the 4-16-GHz range using a Flygare-Balle type spectrometer. Numerous b-dipole transitions were observed for Fe(NO)₂(CO)₂, Fe¹⁵NONO(CO)₂, Fe(¹⁵NO)₂(CO)₂, Fe(¹⁵NO)₂¹³COCO, and ⁵⁴Fe(¹⁵NO)₂(CO)₂. Measured rotational constants were analyzed to obtain an accurate gas-phase structure. Some of the structural parameters obtained are ZN-Fe-N = 121(2)°, 〈C-Fe-C = 101(2)°, r(Fe-N) = 1.69(2) Å, r(Fe-C) = 1.85(2) Å, 〈Fe-N-O = 176(2)°, and 〈Fe-C-O = 177(2)°. NMR and IR data are also given. Nitrogen quadrupole coupling tensors were obtained from hyperfine structure on transitions for Fe(¹⁴NO)₂(CO)₂ and Fe(¹⁴NO)(¹⁵NO)(CO)₂. The z principal axis for the quadrupole tensor is rotated 62° away from the Fe-N bond direction and principal axis components are eQq_zz = -1.5 MHz, eQq_xx = 1.0 MHz and eQq_yy = 0.53 MHz.

Original language	English (US)
Pages (from-to)	9317-9322
Number of pages	6
Journal	Journal of physical chemistry
Volume	97
Issue number	37
DOIs	https://doi.org/10.1021/j100139a011
State	Published - 1993

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General Engineering
Physical and Theoretical Chemistry

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@article{5ab4c85e685e4d048c60a0fddcd9c0cc,

title = "The microwave spectrum and molecular structure for Fe(NO)2(CO)2",

abstract = "Microwave spectra for five isotopomers of iron dinitrosyl dicarbonyl were measured in the 4-16-GHz range using a Flygare-Balle type spectrometer. Numerous b-dipole transitions were observed for Fe(NO)2(CO)2, Fe15NONO(CO)2, Fe(15NO)2(CO)2, Fe(15NO)213COCO, and 54Fe(15NO)2(CO)2. Measured rotational constants were analyzed to obtain an accurate gas-phase structure. Some of the structural parameters obtained are ZN-Fe-N = 121(2)°, 〈C-Fe-C = 101(2)°, r(Fe-N) = 1.69(2) {\AA}, r(Fe-C) = 1.85(2) {\AA}, 〈Fe-N-O = 176(2)°, and 〈Fe-C-O = 177(2)°. NMR and IR data are also given. Nitrogen quadrupole coupling tensors were obtained from hyperfine structure on transitions for Fe(14NO)2(CO)2 and Fe(14NO)(15NO)(CO)2. The z principal axis for the quadrupole tensor is rotated 62° away from the Fe-N bond direction and principal axis components are eQqzz = -1.5 MHz, eQqxx = 1.0 MHz and eQqyy = 0.53 MHz.",

author = "Kukolich, {S. G.} and Wallace, {D. W.} and Wickwire, {D. M.} and Sickafoose, {S. M.} and Roehrig, {M. A.}",

year = "1993",

doi = "10.1021/j100139a011",

language = "English (US)",

volume = "97",

pages = "9317--9322",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "37",

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TY - JOUR

T1 - The microwave spectrum and molecular structure for Fe(NO)2(CO)2

AU - Kukolich, S. G.

AU - Wallace, D. W.

AU - Wickwire, D. M.

AU - Sickafoose, S. M.

AU - Roehrig, M. A.

PY - 1993

Y1 - 1993

N2 - Microwave spectra for five isotopomers of iron dinitrosyl dicarbonyl were measured in the 4-16-GHz range using a Flygare-Balle type spectrometer. Numerous b-dipole transitions were observed for Fe(NO)2(CO)2, Fe15NONO(CO)2, Fe(15NO)2(CO)2, Fe(15NO)213COCO, and 54Fe(15NO)2(CO)2. Measured rotational constants were analyzed to obtain an accurate gas-phase structure. Some of the structural parameters obtained are ZN-Fe-N = 121(2)°, 〈C-Fe-C = 101(2)°, r(Fe-N) = 1.69(2) Å, r(Fe-C) = 1.85(2) Å, 〈Fe-N-O = 176(2)°, and 〈Fe-C-O = 177(2)°. NMR and IR data are also given. Nitrogen quadrupole coupling tensors were obtained from hyperfine structure on transitions for Fe(14NO)2(CO)2 and Fe(14NO)(15NO)(CO)2. The z principal axis for the quadrupole tensor is rotated 62° away from the Fe-N bond direction and principal axis components are eQqzz = -1.5 MHz, eQqxx = 1.0 MHz and eQqyy = 0.53 MHz.

AB - Microwave spectra for five isotopomers of iron dinitrosyl dicarbonyl were measured in the 4-16-GHz range using a Flygare-Balle type spectrometer. Numerous b-dipole transitions were observed for Fe(NO)2(CO)2, Fe15NONO(CO)2, Fe(15NO)2(CO)2, Fe(15NO)213COCO, and 54Fe(15NO)2(CO)2. Measured rotational constants were analyzed to obtain an accurate gas-phase structure. Some of the structural parameters obtained are ZN-Fe-N = 121(2)°, 〈C-Fe-C = 101(2)°, r(Fe-N) = 1.69(2) Å, r(Fe-C) = 1.85(2) Å, 〈Fe-N-O = 176(2)°, and 〈Fe-C-O = 177(2)°. NMR and IR data are also given. Nitrogen quadrupole coupling tensors were obtained from hyperfine structure on transitions for Fe(14NO)2(CO)2 and Fe(14NO)(15NO)(CO)2. The z principal axis for the quadrupole tensor is rotated 62° away from the Fe-N bond direction and principal axis components are eQqzz = -1.5 MHz, eQqxx = 1.0 MHz and eQqyy = 0.53 MHz.

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The microwave spectrum and molecular structure for Fe(NO)₂(CO)₂

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