IR–VUV spectroscopy of pyridine dimers, trimers and pyridine–ammonia complexes in a supersonic jet

Feng, Jun-Ying; Lee, Yuan‐Pern; Zhu, Chaoyuan; Hsu, Po-Jen; Kuo, Jer‐Lai; Ebata, Takayuki

doi:10.1039/d0cp03197f

Cited by 32 publications

(76 citation statements)

References 77 publications

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“…However, investigations on similar systems such as pyridine, bromo-benzene, chloro-benzene, fluorophenylacetylene, or benzene clusters have been performed. 17,21,26,27,29,30 The investigations on these systems have been limited to dimer, trimer and tetramer except for benzene clusters for which larger sized clusters have been reported. 18,19 At the MP2/6-31+ +G(d,p) level of theory, Mahadevi et al 18 have reported the structures of the benzene clusters from dimer to octamer.…”

Section: Structures and Relative Stabilitymentioning

confidence: 99%

“…19 In addition to benzene, a few other systems similar to thiophene have been investigated using different levels of theory. [26][27][28][29][30] Reid and coworkers 26,27 have investigated the bromo-benzene dimer and the chloro-benzene dimer at the M06-2X/aug-cc-pVDZ level of theory. They have reported that the stacking/sandwich configuration is the most stable configuration of the chloro-benzene dimer and the bromo-benzene dimer in agreement with the results on benzene dimer.…”

Section: Introductionmentioning

confidence: 99%

“…They have found that these dimers are stabilized by πÁÁÁπ, AÁÁÁπ (A = CH, OH, NH 2 ), and AÁÁÁA interactions. Besides, structures and infrared spectra of the pyridine dimer and trimer have been reported by Feng et al 29 Theoretical calculations have been performed at the ωB97XD/aug-cc-pVDZ level of theory. They have found that a stacking configuration and a cyclic configuration are the most stable structures of the pyridine dimer and trimer, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…They have found that a stacking configuration and a cyclic configuration are the most stable structures of the pyridine dimer and trimer, respectively. 29 The PESs of fluorophenylacetylene clusters ranging from dimer to tetramer have been explored thoroughly by Singh et al 30 Structures of different substitutions of the fluorine as well as their infrared spectra have been reported to understand the interactions. It has been found that the stacking dimers form the nucleus upon which larger sized clusters are built.…”

Section: Introductionmentioning

confidence: 99%

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Potential energy surface of the thiophene pentamer and non‐covalent interactions

Malloum

Conradie

2021

Int J of Quantum Chemistry

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Theoretical understanding of thiophene clusters is very important for molecular understanding of thiophene as solvent and for determining the thermodynamics properties of the solvent. However, no investigations on thiophene clusters have been reported previously in the literature. We have performed in this work an ab initio computational study to understand the interactions taking place in thiophene clusters using the thiophene pentamer. We started by generating possible structures using classical molecular dynamics followed by full optimization at the ab initio MP2/aug-cc-pVDZ level of theory. Relative energies and temperaturedependent isomer distribution of the investigated structures have been reported.Finally, we have performed a quantum theory of atoms in molecule (QTAIM) analysis to identify all non-covalent bondings that are responsible for the stability of the structures of the thiophene pentamer. The results show that six different types of non-covalent interactions could be found in thiophene pentamer depending on the structure.

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Section: Structures and Relative Stabilitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Potential energy surface of the thiophene pentamer and non‐covalent interactions

Malloum

Conradie

2021

Int J of Quantum Chemistry

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“…Kuo and coworkers succeeded in analyzing F-R of the X H stretching vibration by using ab initio anharmonic algorithms using reduced-dimensional potential energy surfaces (PESs) up to CCSD(T)/aug-cc-pVTZ level of theory. [7,[13][14][15][16][17][18][19] It is well known that many of the IR spectra in the C H stretching region of aromatic molecules show very complicated features due to F-R. For example, benzene exhibits three absorption bands in the 3,020-3,130 cm À1 region due to F-R between an IR active C H stretching vibration (ν 20 ) and the combination bands of C H bending vibrations. [20,21] For the mono-substituted benzene, toluene exhibits more than nine bands [22] in the aromatic C H stretching vibration region, and phenol exhibits more than 15 bands in the C H stretching region.…”

Section: Introductionmentioning

confidence: 99%

Infrared–vacuum ultraviolet spectroscopy of the CH stretching vibrations of jet‐cooled aromatic azine molecules and the anharmonic analysis

Feng

Huang

Nguyen

et al. 2021

J Chinese Chemical Soc

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Vibrational spectra of the C H stretching vibration of diazine molecules, pyrimidine and pyrazine, were measured by infrared (IR)-vacuum ultraviolet (VUV) spectroscopy under the jet-cooled gas-phase condition. The observed IR spectra were analyzed by three anharmonic algorithms to account for the Fermi-resonance (F-R). The anharmonic analysis of the F-R pattern was performed with second-order vibrational perturbation theory (VPT2) with quartic potentials (QPs) at the DFT level of B2PLYP/6-311++G(d,p), followed by vibrational configuration interaction (VCI) method with the same QP. The VPT2 + QP method reasonably reproduced most of the bands in the observed spectra for all the species, especially for pyrimidine, a decent agreement is obtained with respect to the band positions and relative intensities. The analyses of the spectra show that all the observed spectra can be well interpreted by the F-R between the C H stretching fundamentals and the first overtone and 1 + 1 combination bands involving the in-plane C H bending vibrations and the contribution of the higher-order anharmonic coupling to the observed spectra seems to lead to red-shift of the F-R patterns. Discrete variable representation based methods with potential energy surfaces at CCSD/aug-cc-pVDZ theory with 10 degrees of freedom were also carried out to assess the quality of QP at DFT level.

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Pyridine Dimers and Their Low‐Temperature Isomerization: A High‐Resolution Matrix‐Isolation Spectroscopy Study

2023

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The bonding between two neutral aromatic compounds, especially small ones, has been controversially debated in the last decades, and terms like “π‐stacking” had to be revised. Surprisingly, despite of many experimental and computational work, there is still no clear consensus about the structure of and the bonding in the pyridine dimer. In this work, for different isomeric forms of the pyridine dimer, the structures and bonding were elucidated by combining high‐resolution matrix‐isolation spectroscopic results with quantum‐chemical calculations. High‐resolution IR spectra of Ne matrices at 4 K containing pyridine were recorded for different concentrations and upon annealing to 10 and 12 K, relying on three isotopologues of pyridine. The spectra show the presence of hydrogen‐bonded, T‐shaped, and stacked forms of weakly‐bound pyridine dimers. Among these, the hydrogen‐bonded isomer is identified as the lowest‐energy form. The results provide for the first time conclusive information about the interaction between two pyridine dimers.

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IR–VUV spectroscopy of pyridine dimers, trimers and pyridine–ammonia complexes in a supersonic jet

Abstract: The infrared spectra of the C-H stretching vibrations of pyridine, its dimer and trimer, and the N-H stretching vibrations of (pyridine)m-(NH3)n complexes were investigated with infrared (IR) - vacuum ultraviolet...

Cited by 32 publications

References 77 publications

Potential energy surface of the thiophene pentamer and non‐covalent interactions

Potential energy surface of the thiophene pentamer and non‐covalent interactions

Infrared–vacuum ultraviolet spectroscopy of the CH stretching vibrations of jet‐cooled aromatic azine molecules and the anharmonic analysis

Pyridine Dimers and Their Low‐Temperature Isomerization: A High‐Resolution Matrix‐Isolation Spectroscopy Study

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