Physical-chemical studies on putrescine (butane-1,4-diamine) and its solutions: Experimental and computational investigations

Campetella, Marco; Cappelluti, Francesco; Fasolato, Claudia; Conte, Donatello; Palumbo, O.; Paolone, A.; Carbone, Marilena; Postorino, P.; Gontrani, Lorenzo

doi:10.1016/j.molliq.2020.114568

Cited by 1 publication

(2 citation statements)

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“…1A). Nevertheless, the observed Raman band above 3100 cm -1 owing to intermolecular HB NH2 for 1,4-diaminobutane [32] is absent in the Raman spectrum of Schiff-B (Fig. 1B).…”

Section: Structural Characterization Of Schiff-bmentioning

confidence: 95%

“…2): δ 2.9 (s, 12 H, 4 CH3), 1.59 (m, 4H, 2CH2), 3.48 (t, 4H, 2CH2), 6.7 (d, 2H, J = 8.00 Hz, Ar-H), 7.5 (d, 2H, J = 7.33 Hz, Ar-H), 8.76 (s, 2H, CH enaminic). The vibrational spectra of the reactant's molecules have been already published; IR and Raman spectra of 4dimethylaminobenzaldehyde [31] in addition to the IR spectrum of butane-1,4-diamine [32]. The absence of the vibrational signatures of both the aldehyde and amino moieties confirms the formation of Schiff-B.…”

Section: Structural Characterization Of Schiff-bmentioning

confidence: 96%

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Raman and Infrared Spectral Analysis, Normal Coordinate Analysis, DFT calculations of Novel Schiff Base Containing di-imine moieties.

Mohamed

Abdu²,

Migahed³

et al. 2022

Egypt. J. Chem.

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The Raman (3500−100 cm -1 ) and mid-infrared (4000−400 cm -1 ) spectra in addition to the 1 H NMR chemical shifts (δ, ppm) of ((N 1 Z, N 4 E)-N 1 , N 4 -bis (4 (dimethylamino) benzylidene) butane 1,4-diamine) Schiff base (Molecular formula, C22H30N4) has been recorded. Moreover, we have carried out full geometry optimization followed by frequency calculations using the DFT-B3LYP method employing 6-31+G(d) basis set to include the polarization and diffusion functions. The Raman activities and infra intensities favour a slightly distorted symmetric molecule with an inversion center. Aided by the calculated wavenumbers assembled with Raman and infrared spectral observations, we have provided complete/reliable vibrational assignments for all fundamentals with the exception of those anticipated below 100 and 400 cm -1 , respectively, this is true regardless of whether or not any fundamentals were found either overlapped or coincident. Analyses of normal coordinates provide support for the prevailing spectral interpretations, that were based on the computed atomic displacements in x, y and z Cartesian coordinate (ADCC) from B3LYP/6-31+G(d). All results are reported herein and compared with similar molecules whenever appropriate.

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“…1A). Nevertheless, the observed Raman band above 3100 cm -1 owing to intermolecular HB NH2 for 1,4-diaminobutane [32] is absent in the Raman spectrum of Schiff-B (Fig. 1B).…”

Section: Structural Characterization Of Schiff-bmentioning

confidence: 95%

Section: Structural Characterization Of Schiff-bmentioning

confidence: 96%