Microwave spectrum and molecular structure parameters for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer

Aaron M. Pejlovas; Michael Barfield; Stephen G. Kukolich

doi:10.1016/j.cplett.2014.08.061

Microwave spectrum and molecular structure parameters for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer

Aaron M. Pejlovas
, Michael Barfield
, Stephen G. Kukolich

Chemistry & Biochemistry - Sci

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

8 Scopus citations

Abstract

The microwave spectrum for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer was measured for four isotopologues in the 4.5-9 GHz range using a Flygare-Balle type spectrometer. Rotational and distortion constants (A, B, C, D_J, D_JK) were obtained. Measured rotational constants were used in a least squares fit to determine some of the gas phase structural parameters of the dimer. Rotational constants and distortion constants of the parent isotopologue are A = 2415.044(18) MHz, B = 543.6907(2) MHz, C = 451.6663(2) MHz, D_J= 0.0220(13) kHz, and D_JK= 0.119(31) kHz. The experimental hydrogen bond lengths are 1.97 Å, somewhat longer than the values calculated using gaussian 09 with MP2/6-311++G∗∗.

Original language	English (US)
Pages (from-to)	86-89
Number of pages	4
Journal	Chemical Physics Letters
Volume	613
DOIs	https://doi.org/10.1016/j.cplett.2014.08.061
State	Published - Oct 3 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.08.061

Cite this

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title = "Microwave spectrum and molecular structure parameters for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer",

abstract = "The microwave spectrum for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer was measured for four isotopologues in the 4.5-9 GHz range using a Flygare-Balle type spectrometer. Rotational and distortion constants (A, B, C, DJ, DJK) were obtained. Measured rotational constants were used in a least squares fit to determine some of the gas phase structural parameters of the dimer. Rotational constants and distortion constants of the parent isotopologue are A = 2415.044(18) MHz, B = 543.6907(2) MHz, C = 451.6663(2) MHz, DJ= 0.0220(13) kHz, and DJK= 0.119(31) kHz. The experimental hydrogen bond lengths are 1.97 {\AA}, somewhat longer than the values calculated using gaussian 09 with MP2/6-311++G∗∗.",

author = "Pejlovas, \{Aaron M.\} and Michael Barfield and Kukolich, \{Stephen G.\}",

year = "2014",

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doi = "10.1016/j.cplett.2014.08.061",

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pages = "86--89",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Microwave spectrum and molecular structure parameters for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer

AU - Pejlovas, Aaron M.

AU - Barfield, Michael

AU - Kukolich, Stephen G.

PY - 2014/10/3

Y1 - 2014/10/3

N2 - The microwave spectrum for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer was measured for four isotopologues in the 4.5-9 GHz range using a Flygare-Balle type spectrometer. Rotational and distortion constants (A, B, C, DJ, DJK) were obtained. Measured rotational constants were used in a least squares fit to determine some of the gas phase structural parameters of the dimer. Rotational constants and distortion constants of the parent isotopologue are A = 2415.044(18) MHz, B = 543.6907(2) MHz, C = 451.6663(2) MHz, DJ= 0.0220(13) kHz, and DJK= 0.119(31) kHz. The experimental hydrogen bond lengths are 1.97 Å, somewhat longer than the values calculated using gaussian 09 with MP2/6-311++G∗∗.

AB - The microwave spectrum for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer was measured for four isotopologues in the 4.5-9 GHz range using a Flygare-Balle type spectrometer. Rotational and distortion constants (A, B, C, DJ, DJK) were obtained. Measured rotational constants were used in a least squares fit to determine some of the gas phase structural parameters of the dimer. Rotational constants and distortion constants of the parent isotopologue are A = 2415.044(18) MHz, B = 543.6907(2) MHz, C = 451.6663(2) MHz, DJ= 0.0220(13) kHz, and DJK= 0.119(31) kHz. The experimental hydrogen bond lengths are 1.97 Å, somewhat longer than the values calculated using gaussian 09 with MP2/6-311++G∗∗.

UR - https://www.scopus.com/pages/publications/84907270611

UR - https://www.scopus.com/pages/publications/84907270611#tab=citedBy

U2 - 10.1016/j.cplett.2014.08.061

DO - 10.1016/j.cplett.2014.08.061

M3 - Article

AN - SCOPUS:84907270611

SN - 0009-2614

VL - 613

SP - 86

EP - 89

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Microwave spectrum and molecular structure parameters for the 1,2-cyclohexanedione (monoenolic)-formic acid dimer

Abstract

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