Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

Jamróz, Michał H.

doi:10.1016/j.saa.2013.05.096

Cited by 1,218 publications

(592 citation statements)

References 72 publications

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“…After the optimization, in order to confirm the convergence to minima on the potential surface and to evaluate the zero the present compounds were determined using analytic second derivatives with the B3LYP/6-31G(d) method and then scaled by 0.955 (above 1800 cm cm -1 ) [40,43]. Additionally, the structures are located on a certain energy distribution analysis (VEDA 4) program [44].…”

Section: Calculationsmentioning

confidence: 99%

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FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Alver¹,

Parlak²

2017

Bull. Chem. Soc. Eth.

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ABSTRACT. New ferrocene derivatives as N-(3-piperidin-1-ylpropyl)ferrocenamide and N-(pyridine-3-ylmethyl)ferrocenamide (Fc-3pica) and structural investigations were carried out with 1 H, 13 C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC19H26N2O) and Fc-3pica (FeC17H16N2O) was also supported by density functional theory (DFT) used by B3LYP functional and 6-31G(d) or 6-311++G(d,p) basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.

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Section: Calculationsmentioning

confidence: 99%

“…Additionally, the absence of imaginary frequencies confirmed that the optimized ted on a certain minima. PED calculations were carried out by vibrational energy distribution analysis (VEDA 4) program [44].…”

Section: Calculationsmentioning

confidence: 99%

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Alver¹,

Parlak²

2017

Bull. Chem. Soc. Eth.

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“…The assignment of calculated normal modes was made based on the corresponding potential energy distributions (PEDs). PEDs were computed from vibrational frequencies using VEDA program [17]. Gaussview program was used to obtain visual animation and verification of the normal assignment modes [18].…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Al-Wabli

Govindarajan²,

Almutairi

et al. 2017

Open Chemistry

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(5-Methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone (MIMIM) is a bis-indolic derivative that can be used as a precursor to a variety of melatonin receptor ligands. In this work, the energetic and spectroscopic profiles of MIMIM were studied by a combined DFT and experimental approach. The IR, Raman, UV-Vis, 1 H NMR and 13 C NMR spectra were calculated by PBEPBE and B3LYP methods, and compared with experimental ones. Results showed good agreement between theoretical and experimental values. Mulliken population and natural bond orbital analysis were also performed by time-dependent DFT approach to evaluate the electronic properties of the title molecule.

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“…Total energy distribution corresponding to the observed frequencies was calculated using VEDA 4 program [19].…”

Section: Experimental and Computation Detailsmentioning

confidence: 99%

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

et al. 2017

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Vibrational frequencies of 2- 5,6,Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.

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Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

Cited by 1,218 publications

References 72 publications

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

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