DFT: B3LYP/6-311G (d, p) vibrational analysis of bis-(diethyldithiocarbamate)zinc (II) and natural bond orbitals

Costa, A.C.; Ondar, G.F.; Versiane, O.; Ramos, J.M.; Santos, Tiago G.; Martin, Aírton Abrahão; Raniero, Leandro; Bussi, Giovanni; Soto, Claudio A. Telléz

doi:10.1016/j.saa.2012.11.097

Cited by 38 publications

(8 citation statements)

References 23 publications

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“…First, the energies of both the putative cis and trans isomers were calculated at different energy levels. The B3LYP/6-31G(d) 50 and extended basis sets (6-31G(d,p) and 6-311G(d,p)) 51 , 52 all gave similar values for the energy barriers between isomers D / D-a and MD1 / MD1-a / MD2 / MD2-a , respectively. The use of the BMK functional 53 gave similar results as the B3LYP functional.…”

Section: Resultsmentioning

confidence: 92%

Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

Baryshnikov

et al. 2020

Nat Commun

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Directly linked porphyrin dimers have attracted considerable attention because of their intriguing electronic features. Most emphasis has been placed on either dimers with large dihedral angles between the constituent planar monomeric subunits or those with overall planarity, referred to as “Planar-Twisted-Planar” and “Planar-Planar-Planar”, respectively. Herein, we report a “Twisted-Planar-Twisted” framework, the hexaphyrin dimer D that exists in a trans configuration. Treatment of D with MeOH affords two isomeric dimers, MD1 and MD2, both of which incorporate a methoxy moiety and exist in cis orientations with respect to the tethering linkage. The methanol-promoted conversion is accompanied by a readily discernible color change from green to brown and is not induced to an appreciable level by other alcohols. Dimer D thus acts as a rudimentary, albeit highly selective, reaction-based methanol indicator. This work provides a promising approach for constructing reaction-based chemosensors using porphyrinoid dimers of nonplanar subunits with biased reactivity.

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Section: Resultsmentioning

confidence: 92%

Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

Baryshnikov

et al. 2020

Nat Commun

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“…S3) [42]. The signals at 1204, 1134 and 1057 cm -1 can be attributed to γC-S, γN-CS2 and γC=S bonds, respectively [42]. The weak signals below 500 cm -1 originate from metal-S bonds.…”

Section: Synthesis and Optical Properties Of Aigzs Qdsmentioning

confidence: 97%

“…3360 cm -1 (γO-H from adsorbed water molecules), 2967-2867 cm -1 (γC-H), 1638 cm -1 (δO-H) and numerous signals between 1497 and 1270 cm -1 originating from C-H and C-N stretching modes (Fig. S3) [42]. The signals at 1204, 1134 and 1057 cm -1 can be attributed to γC-S, γN-CS2 and γC=S bonds, respectively [42].…”

Section: Synthesis and Optical Properties Of Aigzs Qdsmentioning

confidence: 99%

Single-source precursor synthesis of quinary AgInGaZnS QDs with tunable photoluminescence emission

Galiyeva

Rinnert

Balan

et al. 2021

Applied Surface Science

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“…Besides, these parameters were performed in gas phase of isolated molecule while the experimental measurements were taken in solid phase for the title molecule, and so those are obtained bigger than the observed wave numbers [25]. Therefore, the computed vibrational wave numbers were scaled as 0.961 for frequencies higher than 800 cm −1 and 1.001 for frequencies less than 800 cm −1 at the B3LYP and HSEH1PBE/6-311++G(d,p) levels [26,27]. On the other hand, the assignments of fundamental vibrational modes of the title molecule were verified by using VEDA 4 program on the basis of the potential energy distribution (PED) analysis [28].…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study

et al. 2018

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In this work, the 4-methyl-5-thiazoleethanol (C6H9NSO) molecule was studied by using the experimental spectroscopic techniques (UV-vis in three different solvents and the Fourier transform infrared spectroscopies) and density functional theory calculations. The molecular geometric parameters, vibrational wavenumbers, highoccupied-low-occupied molecular orbitals energies, 1 H and 13 C NMR chemical shift values, molecular electrostatic potential, natural bond orbitals, and nonlinear optical properties of the 4-methyl-5-thiazoleethanol were performed by using the B3LYP, B3LYP-GD3 and HSEH1PBE levels of density functional theory with 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations of 4-methyl-5-thiazoleethanol are in a good agreement with the experimental results.

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DFT: B3LYP/6-311G (d, p) vibrational analysis of bis-(diethyldithiocarbamate)zinc (II) and natural bond orbitals

Cited by 38 publications

References 23 publications

Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

Single-source precursor synthesis of quinary AgInGaZnS QDs with tunable photoluminescence emission

Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study

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