scholarly journals Nonlinear Optical Properties of Porphyrin, Fullerene and Ferrocene Hybrid Materials

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4404
Author(s):  
Francesca Limosani ◽  
Francesca Tessore ◽  
Gabriele Di Carlo ◽  
Alessandra Forni ◽  
Pietro Tagliatesta
Keyword(s):  
Hybrid Materials ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Significant Contribution ◽  
Second Harmonic ◽  
Dipole Moments ◽  
Incident Wavelength ◽  
Functional Theory ◽  
Porphyrin Core ◽  
Ground State Dipole Moments

In this research, we investigated the second-order nonlinear optical (NLO) properties of multicomponent hybrid materials formed by meso-tetraphenylporphyrin P (both as free base and ZnII complex), carrying in 2 or 2,12 β-pyrrolic position an electron donor ferrocene (Fc), and/or an electron acceptor fullerene (C60) moiety, connected to the porphyrin core via an ethynyl or an ethynylphenyl spacer. We measured the NLO response by the electric-field-induced second-harmonic generation (EFISH) technique in CH2Cl2 solution with a 1907 nm incident wavelength, recording for all the investigated compounds unexpected negative values of μβ1907. Since density functional theory (DFT) calculations evidenced for P-Fc dyads almost null ground state dipole moments and very low values for P-C60 dyads and Fc-P-C60 triads, our EFISH results suggested a significant contribution to γEFISH of the purely electronic cubic term γ(−2ω; ω, ω, 0), which prevails on the quadratic dipolar orientational one μβ(−2ω; ω, ω)/5kT, as confirmed by computational evidence.

Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory

2018 ◽  
Vol 20 (43) ◽  
pp. 27658-27667 ◽  
Author(s):  
Claire Tonnelé ◽  
Benoît Champagne ◽  
Luca Muccioli ◽  
Frédéric Castet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Harmonic Generation ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Nonlinear Optical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Nonlinear optical properties of Stenhouse photoswitches are computed using time-dependent density functional theory, revealing large variations in the amplitude and symmetry of the second harmonic generation responses.

scholarly journals Tuning the Electronic and Nonlinear Optical Properties of (4-Methylphenyl) (4-methylpiperidin-1-yl) Methanone and Its Substituted Analogues

2021 ◽  
Vol 9 (2) ◽  
pp. 49-54
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Basis Set ◽  
Technological Innovations ◽  
Functional Theory ◽  
Nonlinear Optical Devices ◽  
Optical Applications ◽  
Nonlinear Optical Applications

A lot of molecules have been reported for certain applications. However, the need to continuously search for novel materials with more promise is very important because of the competitive technological innovations. One of the ways to achieve this is to use valid theoretical methods that can effectively and accurately predict the properties of existing molecular entities and using these methods to predict the properties of hypothetical molecules. The compound (4-methylphenyl) (4-methylpiperidin-1-yl) methanone (MPMPM) has been reported for its nonlinear optical potentials; however, investigating their reactivity indices would lead to the understanding of the mechanism behind their suitability as nonlinear optical devices. The molecular backbone of MPMPM was altered by introducing some substituents that could alter molecular properties. MPMPM and its derivatives were, therefore, optimized with density functional theory and the time-dependent density functional theory using pure and hybrid correlations and a polar basis set, 6-31G(d). The energy band gaps of the substituted derivatives were lower than that of MPMPM while the dipole moments and hyperpolarizabilities were higher, indicating that they could serve as better alternatives for nonlinear optical applications.

scholarly journals OPTIMASI SIFAT INHIBITOR KOROSI SENYAWA THIAAMIDA-PIRAZOLINDOL BERDASARKAN TEORI FUNGSIONAL KERAPATAN

2016 ◽  
Vol 11 (1) ◽  
Author(s):  
Saprini Hamdiani ◽  
Jannatin Arduha ◽  
Agus Abhi Purwoko ◽  
Saprizal Hadisaputra
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibitor ◽  
Density Functional ◽  
Significant Contribution ◽  
High Efficiency ◽  
Chemical Parameters ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Corrosion Inhibition Efficiency ◽  
Electron Donating Groups

Abstrak. Sifat inhibitor korosi senyawa turunan thiaamida-pirazolindol (TP) telah dikaji menggunakan teori fungsional kerapatan pada tingkatan teori B3LYP/6-31G(d). Pengaruh gugus substitusi pendonor dan penarik elektron (NH2, SH, CHCH2, CH3, OH, CHO, COOH, F, NO2) terhadap efisiensi anti korosi senyawa thiaamida-pirazolindol juga dihitung. Parameter kuantum untuk senyawa anti korosi seperti energi orbital (EHOMO dan ELUMO), potensial ionisasi (I), afinitas elektron (A) dan elektronegativitas (χ) memiliki hubungan yang linier dengan efisiensi anti korosi (IE%) senyawa turunan thiaamida-pirazolindol. Gugus pendonor elektron meningkatkan nilai IE%. Urutan kenaikan IE% adalah NO2 < CHO < COOH < F < CHCH2 < OH < CH3 < NH2. Penambahan gugus pendonor elektron amina (NH2) meningkatkan IE% hingga 98,76 % dibandingkan IE% thiaamida-pirazolindol murni 90,80 %. Penambahan gugus penarik elektron menurunkan IE% hingga mencapai 82,82 %. Kajian teoritis ini akan berkontribusi besar dalam mendesain dan sintesis senyawa inhibitor organik dengan efisiensi inhibitor tinggi.Kata kunci: inhibitor korosi, teori fungsional kerapatan, thiaamida-pirazolindolAbstract. Corrosion inhibitor properties of thiamide pyrazolindole and its derivatives has been elucidated by means of density functional theory (DFT) at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of thiamide pyrazolindole derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (EHOMO), ionization potential (I), electron affinity (A) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE%) of thiamide pyrazolindole derivatives. The presence of electron donating groups increases IE% values meanwhile electron withdrawing groups reduce IE% values. The enhancement of IE% follows NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 98,76 % of IE%, pure thiamide pyrazolindol IE% = 90,80 %. In contrast, electron withdrawing NO2 group gives IE% only 82,82 %. This theoretical study would have a significant contribution in designing high-efficiency organic corrosion inhibitors.Keywords: corrosion inhibitors, density functional theory, thiamide pyrazolindol

Density functional theory study on the structural, reactivity, and electronic properties of all mono-, di-, tri-, tetra-, and penta-fluoroanilines as monomers for conducting polymers

2012 ◽  
Vol 90 (10) ◽  
pp. 902-914 ◽  
Author(s):  
Hossein Shirani Il Beigi
Keyword(s):  
Density Functional Theory ◽  
Conducting Polymers ◽  
Structural Properties ◽  
Density Functional ◽  
Dipole Moments ◽  
Radical Cations ◽  
The Other ◽  
Functional Theory ◽  
Density Distributions ◽  
Electric Polarizabilities

Electrical and structural properties of mono-, di-, tri-, tetra-, and penta-fluoroanilines as candidate monomers for new conducting polymers have been investigated using hybrid density functional theory (B3LYP/6–311+G**) based methods. The effects of the number and position of the fluorine atoms on the electrical and structural properties of fluoroanilines and their radical cations have also been investigated. The values of the vibrational frequencies, charge and spin-density distributions, ionization potentials, dipole moments, electric polarizabilities, HOMO-LUMO gaps, and the NICS values of these compounds have been calculated and analyzed as well. The results showed that the double bonds in 2-fluoroaniline and 2,5-difluoroaniline are more delocalized compared with other fluoroanilines; therefore, these molecules have the most aptitude for the electropolymerization reactions. The frequency analysis showed that the electrochemical stability of 2-fluoroaniline is greater than the other fluoroanilines. Also, this molecule possesses the largest NICS value compared to the other fluoroanilines. Consequently, 2-fluoroaniline has the largest ring current and the highest conductivity among all other monomers. Based on the results obtained, 2-fluoroaniline and 2,5-difluoroaniline are the best candidate monomers among all fluoroanilines for the synthesis of corresponding conducting polymers.

Sign in / Sign up

Export Citation Format

Share Document