Computational analysis of vibrational spectroscopic properties and hyperpolarizability of silver adsorbed organic molecule, N,N’ Dimethyl Urea Ninhydrin

2020 ◽  
Vol 228 ◽  
pp. 117698
Author(s):  
Jerin Susan John ◽  
D. Sajan
Keyword(s):  
Organic Molecule ◽  
Computational Analysis ◽  
Spectroscopic Properties ◽  
Dimethyl Urea

Assessing electronic properties of desymmetrized heterocyclic patterns: towards tuning small molecules for photovoltaic applications

MRS Advances ◽  
2020 ◽  
Vol 5 (61) ◽  
pp. 3171-3184
Author(s):  
Oscar González-Antonio ◽  
Rebeca Yépez ◽  
María Magdalena Vázquez-Alvarado ◽  
Blas Flores-Pérez ◽  
Norberto Farfán ◽  
...  
Keyword(s):  
Small Molecules ◽  
Heterocyclic Compounds ◽  
Computational Analysis ◽  
Organic Molecules ◽  
Spectroscopic Properties ◽  
Small Organic Molecules ◽  
Photovoltaic Materials ◽  
Photovoltaic Applications ◽  
Donor Acceptor ◽  
Homo Lumo

AbstractA series of highly attainable desymmetrized heterocyclic compounds with Donor-Acceptor-Donor-Acceptor-X (D-A-D-X) architectures were synthesized. The structures, where X corresponds to a heteroaromatic portion (pyridine, ferrocene, thiadiazolopyridine), were designed through computational analysis. Molecular geometries for all compounds were studied and parameters of charge transfer were computed in order to analyse the behaviour in each architecture. Spectroscopic properties (maximum absorption wavelengths, extinction coefficients and HOMO-LUMO gaps) were predicted and measured experimentally. UV-Vis absorption profiles and values of HOMO-LUMO optical gaps (in the vicinity of 2.0 eV), together with the computational results, are properties that position the obtained systems, as potential candidates for developing efficient photovoltaic materials based on synthetically accessible small organic molecules.

High Resolution Replication of Organoclay Surfaces

1982 ◽  
Vol 40 ◽  
pp. 576-577
Author(s):  
W. W. Barker ◽  
W. E. Rigsby ◽  
V. J. Hurst ◽  
W. J. Humphreys
Keyword(s):  
Clay Mineral ◽  
Organic Molecule ◽  
Organic Molecules ◽  
X Ray Diffraction ◽  
Xrd Pattern ◽  
X Ray ◽  
Naturally Occurring ◽  
Silicate Layers ◽  
Mineral Identification

Experimental clay mineral-organic molecule complexes long have been known and some of them have been extensively studied by X-ray diffraction methods. The organic molecules are adsorbed onto the surfaces of the clay minerals, or intercalated between the silicate layers. Natural organo-clays also are widely recognized but generally have not been well characterized. Widely used techniques for clay mineral identification involve treatment of the sample with H2 O2 or other oxidant to destroy any associated organics. This generally simplifies and intensifies the XRD pattern of the clay residue, but helps little with the characterization of the original organoclay. Adequate techniques for the direct observation of synthetic and naturally occurring organoclays are yet to be developed.

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