Weakly bound complexes of selenophene with water as seen in matrix isolation FTIR

Newby, Josh J.; Sivells, Tiara; Carney, Annabelle N.

doi:10.1016/j.jms.2022.111689

Cited by 4 publications

(3 citation statements)

References 26 publications

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“…This scale factor matched the calculated carbonyl stretch with the observed carbonyl stretching frequency. The use of two scale factors was rationalized by the lack of a prescribed scaling factor found in the literature and the more significant deviations of OH stretches compared to other vibrations in our previous work. ,, …”

Section: Methodsmentioning

confidence: 99%

“…The use of two scale factors was rationalized by the lack of a prescribed scaling factor found in the literature and the more significant deviations of OH stretches compared to other vibrations in our previous work. 13,14,25 Wave function analysis for the determination of bond and ring critical points was accomplished using AIMAll. 41 A noncovalent interaction analysis was performed using Multiwfn software.…”

Section: T H Imentioning

confidence: 99%

“…The NCIs of complexes of small molecules can sometimes be identified without much challenge, but as molecules become larger and more elementally diverse, the dominant NCIs become increasingly less obvious. For this reason, there has been significant interest in the structural analysis of weakly bound complexes where there are multiple, plausible interaction motifs. − …”

Section: Introductionmentioning

confidence: 99%

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Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

Carney,

Newby

2024

J. Phys. Chem. A

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A computational and spectroscopic analysis of weakly bound complexes of 1:1 γ-butyrolactone with water has been completed. In this work, multiple density-functional theories and perturbation theory were used to explore the energy-landscape of the complex. Four unique structures were identified in this analysis. One structure was characterized by the formation of a water to carbonyl hydrogen bond and the other three were formed from water to ester hydrogen bonds. The carbonyl-bound conformation was found to be the global minimum across a comprehensive panel of calculations. A wave function analysis demonstrated that the structures were additionally stabilized by weak van der Waals interactions. FTIR spectroscopy of matrix-isolated samples indicated the presence of at least two of the calculated geometries. The structures were identified to be a carbonyl-bound and at least one ester-bound structure. The transitions identified for the carbonyl-bound complex were noted to be significantly more intense than those of the ester bound, indicating greater prevalence in the matrix.

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Section: Methodsmentioning

confidence: 99%

Section: T H Imentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

Carney,

Newby

2024

J. Phys. Chem. A

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Water-bridged self-assembly of low-odor xanthate surfactant for selective flotation of chalcopyrite

Lin,

Yang,

Wang

et al. 2024

Journal of Molecular Liquids

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Non-covalent interaction of heteroaromatic: Rotational spectroscopy of the thiazole-formic acid complex

Yang,

Wang,

Wang

et al. 2024

Chinese Journal of Chemical Physics

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The characteristics of non-covalent linkages between thiazole and formic acid were explored by pulsed jet Fourier transform microwave spectroscopy supplemented with quantum chemical calculations. Rotational fingerprints of the thiazole⋯HCOOH and thiazole⋯HCOOD species were successfully measured in the supersonic expansion, both exhibiting 14N quadrupole coupling hyperfine structure. The observed conformation has Cs symmetry, controlled by a predominant O–H⋯N hydrogen bond and an additional C–H⋯O hydrogen bond. The property of intermolecular non-covalent interactions emerging in the complex has been ulteriorly elucidated by implementing Johnson’s non-covalent interaction analysis and the symmetry adapted perturbation theory analysis.

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Weakly bound complexes of selenophene with water as seen in matrix isolation FTIR

Cited by 4 publications

References 26 publications

Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

Water-bridged self-assembly of low-odor xanthate surfactant for selective flotation of chalcopyrite

Non-covalent interaction of heteroaromatic: Rotational spectroscopy of the thiazole-formic acid complex

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