Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV–Vis, MEP, HOMO–LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide

Saravanan, Raju; Sujatha, S.; Gunasekaran, S.; Mendoza, Rafael; García-Granda, Santiago

doi:10.1016/j.saa.2013.10.081

Cited by 18 publications

(5 citation statements)

References 37 publications

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“…The derivation of NLMOs from NBOs gives direct insight into the nature of the localized molecular orbital's ''delocalization tails'' [51]. Table 5 shows the significant NLMO's occupancy, percentage from parent NBO and atomic hybrid contributions of 4MPTFM1HPB1SA calculated at B3LYP level using 6-311++G(d,p) basis set.…”

Section: Nbo and Nlmo Analysismentioning

confidence: 99%

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Govindasamy

Gunasekaran

2015

Journal of Molecular Structure

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Section: Nbo and Nlmo Analysismentioning

confidence: 99%

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Govindasamy

Gunasekaran

2015

Journal of Molecular Structure

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“…It shows that the central atom has positive region regions characterized by the blue color around it. The contour map of the compounds verifies the negative and positive regions in accordance with the electrostatic surface potential (ESP) (Jayaprakash et al, 2011;Khajehzadeh and Moghadam, 2017;Saravanan et al, 2014;Srivastava et al, 2015;Vennila et al, 2016).…”

Section: Vibration Analysismentioning

confidence: 62%

Preparation of Metal Complexes of 4,5-Dichlorphthalic Acid as Nanoscale and Electronic Properties

Keskin

Yıldıko

Solğun

et al. 2020

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Here phthalic acid metal complexes with acid function were synthesized. Fourie transform infrared spectroscopy (FT-IR), X-ray diffraction analysis (XRD), Scanning electron microscopy-Energy Dispersive Spectrometry (SEM+EDS) devices were used for structure analysis. The structural parameters of the copper and zinc complexes of 4,5-dichlorphthalic acid were determined by the LanL2DZ basis base set of B3LYP method. Electronic properties such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies and molecular electrostatic potential (MEP) were obtained. Stability, charge delocalization of molecules resulting from hyperconjugative interactions were analyzed using natural bond orbital (NBO) analysis. The comparison of the theoretical and experimental FT-IR spectra of Zn and Cu-4,5-dichlorphthalic acid (DCPA) were made and R = 0.97204 for Cu and R = 0.97929 for Zn complex were found in linear fit studies. Two characterization results were found to be consistent.

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“…Frontier MOs of the considered dyesin a vacuum (at the top) DMSO solvent (at the bottom) and DMSO = dimethyl sulfoxide, HOMO = highest occupied molecular orbital, LUMO = lowest unoccupied molecular orbital charge transfer facilitation [63] from the dye molecule to semiconductor surface and lessening chances of electronhole recombination. Knowing the parts of the dye responsible for electron transfer helps to identify probable anchoring groups to metal oxide attachment.…”

Section: Frontier Molecular Orbitals (Fmos)mentioning

confidence: 99%

Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application

Costa

Pogrebnoi

Pogrebnaya

2021

J of Physical Organic Chem

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Along with attractiveness of natural dyes for solar technologies, the instability is a well-known drawback of the dyes, which impedes their usage for dye sensitised solar cells (DSSCs) application. The planar isomer appeared to be predominant in equilibrium vapour despite its less energetic stability. Both betanidins belong to red-purple pigments betacyanins, which experimentally demonstrated good adsorption in a visible range. In this study, the structural, thermodynamic, and optoelectronic properties of betanidins have been determined from density functional theory (DFT) and time-dependent DFT (TD-DFT) computations. On the basis of the thermodynamic approach, isomerisation reaction between two structural conformers of betanidin, bent and planar, and also decarboxylation reactions have been analysed. The planar isomer appeared to be predominant in equilibrium vapour despite its less energetic stability; both betanidin molecules exhibit an inclination to decay into decarboxylated betanidin and CO 2 . As for worthy optoelectronic properties and applicability in DSSCs, the dyes considered satisfy most requirements to sensitise the semiconductor TiO 2 and be regenerated by electrolytes. Adsorption of the dyes at the TiO 2 surface has been simulated; for the dye@TiO 2 complexes, the binding energies, electronic spectra, and relevant molecular orbital (MO) isosurfaces have been computed and discussed.

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Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV–Vis, MEP, HOMO–LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide

Cited by 18 publications

References 37 publications

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Preparation of Metal Complexes of 4,5-Dichlorphthalic Acid as Nanoscale and Electronic Properties

Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application

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