MICROWAVE SPECTRUM AND PARTIAL GAS PHASE STRUCTURE OF A FORMIC ACID-FORMAMIDE COMPLEX
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Date
2010
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Publisher
Ohio State University
Abstract
\begin{wrapfigure}[11]{R}{3.0CM} \vspace{-0.1cm} \hspace*{-0.4cm} \epsfig{file=FMFA7.eps} \end{wrapfigure} The rotational spectrum of 5 isotopomers of the complex formed between formic acid and formamide have been measured and analyzed using a pulsed beam fourier transform microwave spectrometer. The rotational constants and nitrogen's quadrupole coupling strength for $HC^{12}OOH-H_{2}N^{14}COH$ are A=5889.51(9), B=2148.734(2), 1575.127(1), $eQq_{aa}=1.020(8)$, $eQq_{bb}=1.98(1)$ and $eQq_{cc}=-2.998(9)$ MHz. Using the 15 rotational constants obtained with $HC^{13}OOH$, HCOOD, DCOOH and $H_{2}N^{15}CHO$ isotopologes, key structural information was obtained from a least squares fit. R(CO-HN) distance of $1.77\AA$ and R(OH-OC) distance of $1.81\AA$ and an (COH) angle of formic acid of $121^irc}$ was obtained that was very different from the monomer value of $106.9^irc}$. Density functional theory using B3PW91, HCTH407 and TPSS and MP2 calculations were performed using 6-311++G(d,p) and compared to experimentally determined values.
Description
Supported by THE NATIONAL SCIENCE FOUNDATION
Author Institution: Department of Chemistry and Biochemistry, 1306 E. University, Tucson, Arizona 85721; Catalina Foothills High School Teacher, Tucson, Arizona 85718
Author Institution: Department of Chemistry and Biochemistry, 1306 E. University, Tucson, Arizona 85721; Catalina Foothills High School Teacher, Tucson, Arizona 85718