Calculated molecular properties and microwave spectrum analysis for formamidinium formate

Hoyos, Carlos A. Jiménez; Zhou, Zunwu; Kukolich, Stephen G.

doi:10.1016/j.jms.2020.111331

Cited by 3 publications

(7 citation statements)

References 13 publications

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“…1 JC-N and 2 JN-H. As mentioned previously, 2 the values of 1 JC-H for H-CO2 of 189-196 Hz compare well with 194.8 Hz for sodium formate in D2O, 23 while a good comparison with the values of 1 JC-Hfor H-CN2 of 188-191 Hz is the 199 Hz reported for1 JC-H at C-2 of 1,3-di( 15 N)-labelled 8hydroxyadenine 19. …”

supporting

confidence: 76%

“…This was attributed to vibrational averaging effects over large amplitude motions of the hydrogenbonding protons in the complex, but a much better agreement between measured and calculated quadrupole coupling parameters was obtained in the most recent paper. 1 Tunneling splittings of spectral lines were not observed in this work.…”

Section: B Microwave Measurementsmentioning

confidence: 49%

“…and these scale factors were applied to the previous experimental A( 14 N), B( 14 N), C( 14 N). 1 These corrected rotational constants for 15 N were used in Pickett's SPCAT 16 program to give predictions of rotational transitions for 15 N substituted formamidinium formate.…”

Section: B Microwave Measurementsmentioning

confidence: 99%

“…The microwave spectrum, rotational constants, quadrupole coupling parameters and structure calculations for the normal isotopologue were published previously. 1,2 Spectra for the normal isotopologue were congested owing to quadrupole hyperfine structure from the two 14 N nitrogen atoms and possible tunneling splittings were not found. Spectra for the doubly substituted 15 N compound are much simpler and possible tunneling splittings were searched for, but not found.…”

Section: Introductionmentioning

confidence: 99%

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Measurements of microwave and NMR spectra for 15N substituted formamidinium formate

Zhou

Peureux

Aitken

et al. 2021

Journal of Molecular Spectroscopy

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supporting

confidence: 76%

Section: B Microwave Measurementsmentioning

confidence: 49%

Section: B Microwave Measurementsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Measurements of microwave and NMR spectra for 15N substituted formamidinium formate

Zhou

Peureux

Aitken

et al. 2021

Journal of Molecular Spectroscopy

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“…Many other carboxylic acid complexes, for example, formic acid−nitric acid, 14 benzoic acid−formic acid, 15 and acetic acid−formic acid, 16 have the C 2v (m) symmetry and have been shown to exhibit resolvable concerted proton tunneling splittings in microwave spectra. Two other doubly hydrogen-bonded dimers with C 2v (m) symmetry, formamidine�formate 17 and tropolone�formic acid, 18 did not show measurable splitting. It is likely that the barrier to the proton tunneling is too high for these complexes.…”

Section: ■ Introductionmentioning

confidence: 90%

Formic Acid–Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer

Houston,

Qu,

et al. 2024

J. Chem. Theory Comput.

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The formic acid−ammonia dimer is an important example of a hydrogen-bonded complex in which a double proton transfer can occur. Its microwave spectrum has recently been reported and rotational constants and quadrupole coupling constants were determined. Calculated estimates of the doublewell barrier and the internal barriers to rotation were also reported. Here, we report a full-dimensional potential energy surface (PES) for this complex, using two closely related Δ-machine learning methods to bring it to the CCSD(T) level of accuracy. The PES dissociates smoothly and accurately. Using a 2d quantum model the ground vibrational-state tunneling splitting is estimated to be less than 10 −4 cm −1 . The dipole moment along the intrinsic reaction coordinate is calculated along with a Mullikan charge analysis and supports the mildly ionic character of the minimum and strongly ionic character at the double-well barrier.

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Synthetic route for O,S‐coordinated organotin (IV) aldehydes: Spectroscopic, computational, XRD, and antibacterial studies

Iftikhar,

Hussain,

Murtaza

et al. 2024

Applied Organom Chemis

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Numerous synthetic routes have been established for the synthesis of organotin (IV) derivatives of carboxylates, thiocarbamates, thiols, alcohols, amines, Schiff bases, etc. However, no synthetic path has been still developed for the synthesis of organotin (IV) aldehydes. We have synthesized four O,S‐coordinated organotin (IV) aldehydes (1–4) of the general formulas LSn(S)(Cl)R2 (where R2 = Me2, n‐Bu2, Ph2 for 1–3, respectively) and LSn(S)Ph3 (4) by reaction of 4‐(dimethylamino)benzaldehyde (L) with KOH, CS2, and R2SnCl2/Ph3SnCl in methanol. The synthesized products were characterized by microanalysis (CHN), FT‐IR analysis, UV–visible spectroscopy, NMR spectroscopy (1H and 13C), thermogravimetric analysis (TGA), computational studies, and single‐crystal XRD. Elemental analysis data were agreed well with the molecular composition of the products. FT‐IR spectroscopy has shown a significant lowering of C=O vibrational frequency after ligand–metal coordination. The electronic spectroscopy of complexes 1–4 demonstrated the π–π* (342–343 nm) and n–π* (279–296 nm) transitions, with the band gap values of 3.15–3.38 eV. 1H NMR spectra displayed distinct signals for the ligand skeleton and organotin (IV) moieties. 13C NMR spectroscopy exhibited an upfield shift of carbonyl oxygen after ligand–metal coordination. The thermogravimetric analysis revealed the thermal stabilities of complexes up to a temperature of 190 to 320°C. Single‐crystal XRD analysis of product 4 has shown a distorted trigonal bipyramidal geometry around Sn (IV), in which the three phenyl groups were positioned equatorially while the carbonyl oxygen (from the aldehyde) and the sulfur atom occupied the apical positions. Employing the 6‐31G(d,p) basis set and the CAM‐B3LYP functional, time‐dependent density functional theory (TD‐DFT) computations were performed for the calculation of absorbance maxima, oscillator strength (f), and matching molecular designations. MEP maps and HOMO–LUMO energy gaps were predicated on the CAM‐B3LYP/6‐31+g(d,p) level of theory and were used to resolve GRD, including chemical potential (μ), global hardness (η), global softness (S), electronegativity (χ), electrophilicity (ω), ionization potential (IP), and electron affinity (EA). The phenyltin (IV) derivatives (3 and 4) have shown a fantastic biofilm inhibition of Escherichia coli, which was even higher as compared with that of the reference drug ciprofloxacin. The bioactivity of 2 against Bacillus subtilis was equivalent to that of the ciprofloxacin. The products 2 and 3 have shown very little (less than 10%) toxic hemolytic effects demonstrating their possible safe use for the human beings.

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Calculated molecular properties and microwave spectrum analysis for formamidinium formate

Cited by 3 publications

References 13 publications

Measurements of microwave and NMR spectra for 15N substituted formamidinium formate

Measurements of microwave and NMR spectra for 15N substituted formamidinium formate

Formic Acid–Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer

Synthetic route for O,S‐coordinated organotin (IV) aldehydes: Spectroscopic, computational, XRD, and antibacterial studies

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