Microwave spectrum of (CH3)3CCN-SO3

Galen Sedo; Kenneth R. Leopold

doi:10.1016/j.jms.2010.05.009

Microwave spectrum of (CH₃)₃CCN-SO₃

Galen Sedo, Kenneth R. Leopold

Chemistry (Twin Cities)

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

2 Scopus citations

Abstract

Eight rotational transitions of the complex (CH₃) ₃CCN-SO₃ have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy and a series of ab initio calculations has been performed. The complex is a symmetric top with free or nearly free internal rotation of the SO₃ and (CH₃)₃CCN subunits. The nitrogen-sulfur bond distance is determined to be 2.394(19) . Calculations at the MP2/aug-cc-pVTZ level/basis, which are in excellent agreement with the experimental results, give a binding energy of 11.0 kcal/mol relative to (CH₃)₃CCN and SO₃. Physical properties of the system, including N-S bond length, N-S-O angle, binding energy, and the degree of electron transfer (obtained from Townes and Dailey analysis of the ¹⁴N nuclear quadrupole coupling constant) are compared with those of similar complexes. The proton affinity of the base is a useful parameter for ordering complexes in the series.

Original language	English (US)
Pages (from-to)	135-138
Number of pages	4
Journal	Journal of molecular spectroscopy
Volume	262
Issue number	2
DOIs	https://doi.org/10.1016/j.jms.2010.05.009
State	Published - Aug 2010

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (Grant # CHE 0514256 ), the donors of the Petroleum Research Fund, administered by the American Chemical Society, and the Minnesota Supercomputer Institute.

Keywords

Donor-acceptor complex
Microwave spectrum
Sulfur trioxide
Trimethylacetonitrile

Publisher link

10.1016/j.jms.2010.05.009

Find It

Find It at U of M Libraries

Cite this

@article{352959552b744b949297aa1d06f3e14e,

title = "Microwave spectrum of (CH3)3CCN-SO3",

abstract = "Eight rotational transitions of the complex (CH3) 3CCN-SO3 have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy and a series of ab initio calculations has been performed. The complex is a symmetric top with free or nearly free internal rotation of the SO3 and (CH3)3CCN subunits. The nitrogen-sulfur bond distance is determined to be 2.394(19) . Calculations at the MP2/aug-cc-pVTZ level/basis, which are in excellent agreement with the experimental results, give a binding energy of 11.0 kcal/mol relative to (CH3)3CCN and SO3. Physical properties of the system, including N-S bond length, N-S-O angle, binding energy, and the degree of electron transfer (obtained from Townes and Dailey analysis of the 14N nuclear quadrupole coupling constant) are compared with those of similar complexes. The proton affinity of the base is a useful parameter for ordering complexes in the series.",

keywords = "Donor-acceptor complex, Microwave spectrum, Sulfur trioxide, Trimethylacetonitrile",

author = "Galen Sedo and Leopold, {Kenneth R.}",

note = "Funding Information: This work was supported by the National Science Foundation (Grant # CHE 0514256 ), the donors of the Petroleum Research Fund, administered by the American Chemical Society, and the Minnesota Supercomputer Institute. ",

year = "2010",

month = aug,

doi = "10.1016/j.jms.2010.05.009",

language = "English (US)",

volume = "262",

pages = "135--138",

journal = "Journal of molecular spectroscopy",

issn = "0022-2852",

publisher = "Academic Press Inc.",

number = "2",

}

TY - JOUR

T1 - Microwave spectrum of (CH3)3CCN-SO3

AU - Sedo, Galen

AU - Leopold, Kenneth R.

N1 - Funding Information: This work was supported by the National Science Foundation (Grant # CHE 0514256 ), the donors of the Petroleum Research Fund, administered by the American Chemical Society, and the Minnesota Supercomputer Institute.

PY - 2010/8

Y1 - 2010/8

N2 - Eight rotational transitions of the complex (CH3) 3CCN-SO3 have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy and a series of ab initio calculations has been performed. The complex is a symmetric top with free or nearly free internal rotation of the SO3 and (CH3)3CCN subunits. The nitrogen-sulfur bond distance is determined to be 2.394(19) . Calculations at the MP2/aug-cc-pVTZ level/basis, which are in excellent agreement with the experimental results, give a binding energy of 11.0 kcal/mol relative to (CH3)3CCN and SO3. Physical properties of the system, including N-S bond length, N-S-O angle, binding energy, and the degree of electron transfer (obtained from Townes and Dailey analysis of the 14N nuclear quadrupole coupling constant) are compared with those of similar complexes. The proton affinity of the base is a useful parameter for ordering complexes in the series.

AB - Eight rotational transitions of the complex (CH3) 3CCN-SO3 have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy and a series of ab initio calculations has been performed. The complex is a symmetric top with free or nearly free internal rotation of the SO3 and (CH3)3CCN subunits. The nitrogen-sulfur bond distance is determined to be 2.394(19) . Calculations at the MP2/aug-cc-pVTZ level/basis, which are in excellent agreement with the experimental results, give a binding energy of 11.0 kcal/mol relative to (CH3)3CCN and SO3. Physical properties of the system, including N-S bond length, N-S-O angle, binding energy, and the degree of electron transfer (obtained from Townes and Dailey analysis of the 14N nuclear quadrupole coupling constant) are compared with those of similar complexes. The proton affinity of the base is a useful parameter for ordering complexes in the series.

KW - Donor-acceptor complex

KW - Microwave spectrum

KW - Sulfur trioxide

KW - Trimethylacetonitrile

UR - http://www.scopus.com/inward/record.url?scp=77955471089&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77955471089&partnerID=8YFLogxK

U2 - 10.1016/j.jms.2010.05.009

DO - 10.1016/j.jms.2010.05.009

M3 - Article

AN - SCOPUS:77955471089

SN - 0022-2852

VL - 262

SP - 135

EP - 138

JO - Journal of molecular spectroscopy

JF - Journal of molecular spectroscopy

IS - 2

ER -