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Relevant bibliographies by topics / Donor Polarizability

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Journal articles
Dissertations / Theses
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Academic literature on the topic 'Donor Polarizability'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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Journal articles on the topic "Donor Polarizability"

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Garcia Russi, Luis Francisco, Ilia D. Mikhailov, Ruthber Antonio Escorcia Caballero, Jose Sierra Ortega, and Gene Elizabeth Escorcia Salas. "Stark Effect for Donors in Rolled-Up Quantum Well." Micromachines 14, no. 7 (2023): 1290. http://dx.doi.org/10.3390/mi14071290.

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We calculate energies of shallow donors confined in a rolled-up quantum well in the presence of the electric field by solving numerically the Schrödinger equation in natural curvilinear coordinates. It is found that the curves of density of states (DOSs) are very sensitive to the variation of the donor position, the geometry of the spiral and the applied electric field value. Novel results for dependencies of donor’s dipole moment and its polarizability on the electric field strength and its orientation, for different donor positions are presented. Additionally, we found that the anisotropic S

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M., Muthukrishnaveni. "Polaizability and susceptibility in the valley orbit split states in an intense field." Indian Journal of Science and Technology 13, no. 10 (2020): 1107–15. https://doi.org/10.17485/ijst/2020/v13i10/142485.

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Abstract <strong>Objectives:</strong> To compute the polarizability and diamagnetic susceptibility values of a shallow donor in the valley – orbit split A<sub>1</sub>, T<sub>2</sub>, and E states of a many valley semiconductor. <strong>findings:</strong> We demonstrate the enhanced values of the above quantities in the excited states, which clearly indicate a catastrophic behavior when Metal-Insulator Transition is approached. In intense magnetic fields, the polarizability values decrease as the system behaves like a harmonic oscillator. In an electric field, the magnitude of t

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Singla, Priya, Nick Van Steerteghem, Navdeep Kaur, et al. "Multifunctional geometrical isomers of ferrocene-benzo[1,2-b:4,5-b′]difuran-2,6-(3H,7H)-dione adducts: second-order nonlinear optical behaviour and charge transport in thin film OFET devices." Journal of Materials Chemistry C 5, no. 3 (2017): 697–708. http://dx.doi.org/10.1039/c6tc03876j.

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Kaur, Navdeep, Nick Van Steerteghem, Priya Singla, Paramjit Kaur, Koen Clays, and Kamaljit Singh. "Second-order nonlinear polarizability of ferrocene–BODIPY donor–acceptor adducts. Quantifying charge redistribution in the excited state." Dalton Transactions 46, no. 4 (2017): 1124–33. http://dx.doi.org/10.1039/c6dt04455g.

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Elangovan, A., and K. Navaneethakrishnan. "Polarizability of a donor in a quantum box." Solid State Communications 83, no. 8 (1992): 635–38. http://dx.doi.org/10.1016/0038-1098(92)90665-v.

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Dos Santos, Leonardo H. R., Anna Krawczuk, Chris H. J. Franco, and Renata Diniz. "Crystal structure, vibrational frequencies and polarizability distribution in hydrogen-bonded salts of pyromellitic acid." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 2 (2020): 144–56. http://dx.doi.org/10.1107/s2052520620001067.

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Structural features of moderate-to-strong O—H...O hydrogen bonds are related to the frequencies of O—H stretching vibrations and to the electric polarizability distribution in the donor and acceptor functional groups for crystals synthesized from the 1,2,4,5-benzenetetracarboxylic (pyromellitic) acid, namely: bis(3-aminopyridinium) dihydrogen pyromellitate tetrahydrate, (1); bis(3-carboxypyridinium) dihydrogen pyromellitate, (2); bis(3-carboxyphenylammonium) dihydrogen pyromellitate dihydrate, (3); and bis(4-carboxyphenylammonium) dihydrogen pyromellitate, (4). A combination of single-crystal

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HATUA, K., and PRASANTA K. NANDI. "RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT." Journal of Theoretical and Computational Chemistry 12, no. 01 (2013): 1250099. http://dx.doi.org/10.1142/s021963361250099x.

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A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly cons

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Elangovan, A., and K. Navaneethakrishnan. "Polaronic effects and donor polarizability in a quantum well." Solid State Communications 83, no. 3 (1992): 223–26. http://dx.doi.org/10.1016/0038-1098(92)90841-v.

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Duarte, Darío J. R., Gladis L. Sosa, Nélida M. Peruchena, and Ibon Alkorta. "Halogen bonding. The role of the polarizability of the electron-pair donor." Physical Chemistry Chemical Physics 18, no. 10 (2016): 7300–7309. http://dx.doi.org/10.1039/c5cp07941a.

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The nature of F–Br⋯X–R interactions (with X = Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA).

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Waghorne, W. Earle. "Using computational chemistry to explore experimental solvent parameters – solvent basicity, acidity and polarity/polarizability." Pure and Applied Chemistry 92, no. 10 (2020): 1539–51. http://dx.doi.org/10.1515/pac-2020-0108.

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AbstractSolvent basicity and polarity/polarizability parameters are analysed using molecular properties of solvents derived from computational chemistry. The results show that Kamlet and Taft’s measure of hydrogen bond basicity, β, is essentially identical to Gutmann’s donor number, a measure of Lewis basicity, both being determined by the charge on the most negative atom of the solvent molecule and the energy of the electron donor orbital. It is also found that, for both parameters, the calculated values for alcohols and N–H containing bases deviate systematically from those for aprotic solve

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Dissertations / Theses on the topic "Donor Polarizability"

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McCurdy, Alison Dougherty Dennis A. Dougherty Dennis A. "Cation-pi and polarizability effects in biomimetic catalysis and the design of a photoactive donor-cyclophane-acceptor triad /." Diss., Pasadena, Calif. : California Institute of Technology, 1995. http://resolver.caltech.edu/CaltechETD:etd-10172007-094703.

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McCurdy, Alison. "Cation-pi and polarizability effects in biomimetic catalysis and the design of a photoactive donor-cyclophane-acceptor triad." Thesis, 1995. https://thesis.library.caltech.edu/4138/1/McCurdy_a_1995.pdf.

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The role of the cation-[pi] effect and polarizability in ground-state and transition-state stabilization by a cyclophane host P was explored. The family of guests that bind well to this host was expanded to include sulfonium salts and sulfoxides. The catalysis of the demethylation of aryldimethylsulfonium salts with thiocyanate by host P and the related host C was observed. This reaction is a model for the demethylation of S-adenosylmethionine (SAM), a cofactor of methyltransferase enzymes. The effect of aryl substituents on reaction rates was presented in linear Hammett plots for the uncataly

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Book chapters on the topic "Donor Polarizability"

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Zaier, Rania, and Sahbi Ayachi. "Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications." In Density Functional Theory - Recent Advances, New Perspectives and Applications. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.98590.

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Recently, donor-acceptor type molecule that contains electron-rich (D) and electron-deficient (A) moiety has emerged as an interesting approach of molecular design strategy to develop organic light-emitting diodes (OLEDs) and non-linear optical (NLO) devices. In this work, we report a theoretical investigation based on two donor-acceptor (D-A) type small π-conjugated molecules based on dithieno [3,2-b: 2′,3′-d] pyrrole (DTP) and anthracene derivatives. All of the theoretical calculations were performed by Density Functional Theory (DFT) approach at B3LYP/6-31 g(d) level of theory. The structur

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Paschoal Diego, Costa Marcello F., Junqueira Georgia M.A., and Dos Santos Hélio F. "Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules." In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. IOS Press, 2011. https://doi.org/10.3233/978-1-60750-742-0-129.

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In this paper, basis sets for H, C, N and O atoms were adjusted to obtain electric properties of diatomic molecules. The dipole moment, polarizability and first-order hyperpolarizability were calculated for H2, CH+, CN-and CO molecules and the basis sets modified to reproduce the reference data available. A sequential methodology was used, where the basis set for H is firstly adjusted and then used to fit the basis set for C in the CH+molecule and so on. The final basis sets were (7s2p1d)&rarr;[3s2p1d] for H and (9s5p2d)&rarr;[5s3p2d] for C and O. In the case of N atom, the best basis

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Nasser, Rabab M. "Understanding Chemical Reactivity." In Principles, Applications, and Advances of Organic Reaction Mechanisms. IGI Global, 2025. https://doi.org/10.4018/979-8-3693-6473-4.ch001.

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Understanding the fundamental principles of chemical reactivity is crucial in the field of organic chemistry. This chapter explores three key concepts that govern the reactivity of organic compounds: acids, bases, and nucleophiles. The Brønsted-Lowry theory is introduced, which defines acids as proton donors and bases as proton acceptors. The strength of acids and bases, as measured by their pKa and pKb values, is discussed in detail, highlighting how it determines their ability to participate in proton-transfer reactions. Factors influencing acid and base strength, such as electronegativity,

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Conference papers on the topic "Donor Polarizability"

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Meyers, Fabienne, Chin-Ti Chen, David Beljonne, Jean-Luc Brédas, and Seth R. Marder. "Electronic and Nonlinear Optical Properties of Organic Molecules: Assessment of the Influence of the Molecular Structure." In Organic Thin Films for Photonic Applications. Optica Publishing Group, 1995. http://dx.doi.org/10.1364/otfa.1995.mc.3.

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In a previous work, using computational approaches, we analyzed how the polarizability, α, second-order polarizability, β, and third-order polarizability, γ, are controled by the ground state polarization [1-4]. To do so, we investigated the influence of an external, static electric field upon the nonlinear optical (NLO) properties, for a set of push-pull polyenes [1]. The calculated effect of the external electric field on the molecular structure and electronic properties of the chromophores is similar to that resulting from donor-acceptor substituents on a segment of the chromophore, or from

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Berkovic, Garry, G. M. Meshulam, Z. Kotler, A. Ben-Asuly, L. Shapiro, and V. Khodorkovsky. "Unique two-dimensional effects in the first hyper- polarizability of molecules with carbazole donor groups." In Organic Thin Films. OSA, 1999. http://dx.doi.org/10.1364/otf.1999.sae8.

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Makarenko, Olena, Iryna Podchernyaeva, and Olha Hetman. "Application of Samsonov’s configuration model in establishing the influence of the electronic structure of d-metals on thermal electron emission of WBa cathodes." In IXth INTERNATIONAL SAMSONOV CONFERENCE “MATERIALS SCIENCE OF REFRACTORY COMPOUNDS”. Frantsevich Ukrainian Materials Research Society, 2024. http://dx.doi.org/10.62564/m4-om7404.

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Electron emission from WBa-cathodes is carried out from an adsorbed layer of barium and oxygen atoms on W or other d-metal adsorbents. When films of the d-metals Re, Os, Ir and Ru are deposited on the emitting surface, the work function φ decreases by 0.2 eV; and in the case of Pt, Pd and Au, it increases by 0.2 eV. The aim of the work is determine the effect of the electronic structure of d-metals on the work function of the WBa cathode using the Samsonov configuration model. According to Samsonov’s configuration model, the formation of a condensed state is accompanied by the division of vale

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Nakanishi, H., H. Matsuda, S. Takaragi, S. Okada, and M. Kato. "Novel Blue-Colored Polydiacetylenes for Nonlinear Optics." In Nonlinear Optical Properties of Materials. Optica Publishing Group, 1988. http://dx.doi.org/10.1364/nlopm.1988.tuc2.

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Polydiacetylenes with increased numbers of π-electrons per repeating unit such as those having aromatic rings directly bound to the main chain, or with enlarged polarizability (Fig. 1) must be better candidates for extraordinarily large NLO responses (1). For the materiallization of such structures, it is indispensable to have corresponding diacetylene monomers crystallized in a polymerizable stack, since polydiacetylenes are obtained by topochemical solid-state poly merization (2). In a series of studies on crystal engineering of the polydiacetylenes with directly bound aromatic substituents

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Dianov, E. M., V. O. Sokolov, and V. B. Sulimov. "Theory of Photo-Induced Second-Harmonic Generation Caused by Phase Transition in Defects System in Silica Glass." In Nonlinear Guided-Wave Phenomena. Optica Publishing Group, 1991. http://dx.doi.org/10.1364/nlgwp.1991.tuf5.

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To describe inducing of non-zero macroscopic second-order susceptibility in a centro-symmetric media such as the glass we suppose that a pump wave excites electrons from certain "donor" states in the middle of the v-SiO2forbidden gap to defect states near the conduction band edge and the conformation of each defect changes significantly owing to pseudo-Jahn-Teller effect with a certain number of electrons placed in the proper state of the defect. Our cluster calculation performed by MNDO method proves the pseudo-effect to occur in Ge and Al atom substituted for the Si one and in =Ge-O-Ge= diat

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