Synthesis, FT-IR, Bandgap Offset, Polarizability and Hyperpolarizability of 3,4-diamino-6-ehtyl-6H-pyrano[3,2-c]quinoline-2,5-dione (DAPQ) and Cu-2DAPQ as a Promising Organometallic Material: Experimental and Theoretical Studies

In our research, a comparative experimental and computational IR spectra of DAPQ have performed utilizing B3LYP/6-311G level. DAPQ hold over total dipole moment (TDM) (5.18 Debye), and HOMO/LUMO offset (3.76 eV). A theoretical model has been established to inspect the interaction between Cu+4 and N atoms associated with (-NH2)2 terminals of DAPQ. TDM for Cu-2DAPQ has been improved by 70.38% (17.49 Debye). Also, Cu-2DAPQ spin became doublet, which gives rise to the band splitting into Alpha and Beta MOs with energies 2.58 and 1.31 eV, respectively. Moreover, Cu-2DAPQ hyperpolarizability (βtot) is 200 times larger over urea (ref. βurea = 0.3728 x10-30 esu). Eventually, the non-linear optical response has been improved by 94.53%. Such outstanding improvement nominates Cu-2DAPQ as a promising MOF material for both Photovoltaic and non-linear optics applications.

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Synthesis of Certain Poly[bis(benzylidene)] Esters and Investigation on their Photocrosslinkability

E-Journal of Chemistry ◽

10.1155/2012/656493 ◽

2012 ◽

Vol 9 (1) ◽

pp. 145-148 ◽

Cited By ~ 2

Author(s):

D. Roop Singh ◽

S. Vasanthi ◽

J. Arul Moli

Keyword(s):

Electron Microscopy ◽

Scanning Electron Microscopy ◽

Uv Irradiation ◽

Linear Optics ◽

Non Linear Optics ◽

Nmr Spectrometry ◽

Non Linear ◽

Photorefractive Materials ◽

Ft Ir ◽

Scanning Electron

Random copolyesters were synthesized directly from respective diacids and diols with diphenylchlorophosphate (DPCP) as a polycondensation agent. These polymers were characterized by FT-IR and NMR spectrometry. Interestingly, they were observed to possess photocrosslinkability which was established using scanning electron microscopy by UV irradiation experiments. Photocrosslinkable polymers have significant applications in the field of non-linear optics, in the generation of photoresists and photorefractive materials.

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Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.11.019 ◽

2017 ◽

Vol 1130 ◽

pp. 659-668 ◽

Cited By ~ 27

Author(s):

N. Issaoui ◽

H. Ghalla ◽

F. Bardak ◽

M. Karabacak ◽

N. Aouled Dlala ◽

...

Keyword(s):

Molecular Docking ◽

Acrylic Acid ◽

Molecular Structures ◽

Theoretical Studies ◽

Inhibitor Activity ◽

Ft Ir ◽

Experimental And Theoretical Studies ◽

Homo Lumo ◽

Ft Raman

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A Unified Mathematical Formalism for First to Third Order Dielectric Response of Matter: Application to Surface-Specific Two-Colour Vibrational Optical Spectroscopy

Symmetry ◽

10.3390/sym13010153 ◽

2021 ◽

Vol 13 (1) ◽

pp. 153 ◽

Cited By ~ 1

Author(s):

Christophe Humbert ◽

Thomas Noblet

Keyword(s):

Dielectric Response ◽

Structure And Properties ◽

Linear Optics ◽

Third Order ◽

Mathematical Functions ◽

Sum Frequency ◽

Non Linear Optics ◽

Non Linear ◽

Light Excitation

To take advantage of the singular properties of matter, as well as to characterize it, we need to interact with it. The role of optical spectroscopies is to enable us to demonstrate the existence of physical objects by observing their response to light excitation. The ability of spectroscopy to reveal the structure and properties of matter then relies on mathematical functions called optical (or dielectric) response functions. Technically, these are tensor Green’s functions, and not scalar functions. The complexity of this tensor formalism sometimes leads to confusion within some articles and books. Here, we do clarify this formalism by introducing the physical foundations of linear and non-linear spectroscopies as simple and rigorous as possible. We dwell on both the mathematical and experimental aspects, examining extinction, infrared, Raman and sum-frequency generation spectroscopies. In this review, we thus give a personal presentation with the aim of offering the reader a coherent vision of linear and non-linear optics, and to remove the ambiguities that we have encountered in reference books and articles.

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