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Fish-Bite structure by three-dimensional hydrogen-bond acceptor: IR spectroscopy of pyrrole and N-methylpyrrole binary clusters
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10.1063/1.4746122
/content/aip/journal/jcp/137/7/10.1063/1.4746122
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/7/10.1063/1.4746122

Figures

Image of FIG. 1.
FIG. 1.

IR spectra of (a) the Py self-aggregate, and (b)–(f) the Py-NMPy binary clusters measured by changing NMPy vapor pressures of 6.1, 7.1, 8.1, 9.2, and 10.4 Torr, respectively, with a constant Py vapor pressure of 4.2 Torr. The NH stretches due to the binary clusters are indicated by arrows. Each spectrum is offset for clarity.

Image of FIG. 2.
FIG. 2.

Plots of the integrated band intensities as functions of NMPy vapor pressures. (The Py vapor pressure was fixed to 4.2 Torr.) The intensities were estimated by Gaussian fitting after subtracting the broad component at 3350–3420 cm−1, which is reproduced by the sum of two Gaussians. The error bars are due to inaccuracy in fitting each sharp band.

Image of FIG. 3.
FIG. 3.

IR spectra of the Py-NMPy binary clusters measured by various Py vapor pressures of (a) 4.2, (b) 5.0, (c) 5.8, (d) 6.8, and (e) 7.8 Torr. The NMPy vapor pressure was fixed to 6.1 Torr. The NH stretches due to the binary clusters and the Py self-aggregate clusters are indicated by arrows and dots, respectively. Each spectrum is offset for clarity.

Image of FIG. 4.
FIG. 4.

Plots of the integrated band intensities as functions of Py vapor pressures. (The NMPy vapor pressure was fixed to 6.1 Torr.) Fitting procedure is the same as that of Fig. 2.

Image of FIG. 5.
FIG. 5.

Energy optimized structures of (a) L-shape Py1-NMPy1, (b) L-shape Py1-NMPy2, and (c) Fish-Bite Py1-NMPy2 clusters calculated by M06-2X/6-311++G(d,p). Calculated values of the interaction energies are also indicated.

Image of FIG. 6.
FIG. 6.

Energy optimized structures of the Py2-NMPy1 clusters calculated by M06-2X/6-311++G(d,p). (a) Cyclic, (b) Arrow, (c) Zigzag, and (d) Quasi-Fish-Bite structures. Calculated values of the interaction energies are also indicated.

Image of FIG. 7.
FIG. 7.

Comparison of (a) the observed IR spectrum with the calculated NH stretches of (b) the Py dimer and trimer, and (c)–(f) the Py2-NMPy1 clusters. (c) Cyclic, (d) Arrow, (e) Zigzag, and (f) Quasi-Fish-Bite.

Tables

Generic image for table
Table I.

Comparisons of experimental and calculated NH stretching frequencies of Py-NMPy binary clusters as well as Py self-aggregate clusters. Calculated vibrations were obtained by M06-2X/6-311++G(d,p), and scaled by a factor of 0.9505. Unit of frequency and intensity are cm−1 and km/mol, respectively.

Generic image for table
Table II.

Second-order perturbative energy (E(2)) in natural bond orbital (NBO) analysis for various H-bonds of Py-NMPy binary clusters, as well as Py self-aggregate and Py-water clusters for comparison.

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/content/aip/journal/jcp/137/7/10.1063/1.4746122
2012-08-20
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fish-Bite structure by three-dimensional hydrogen-bond acceptor: IR spectroscopy of pyrrole and N-methylpyrrole binary clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/7/10.1063/1.4746122
10.1063/1.4746122
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