Search results for "Density"
showing 10 items of 4402 documents
On the electron affinity of TCNQ
2004
The electron affinity of 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) has been studied with density functional theory and coupled cluster (CC) procedures. The adiabatic electron affinity of TCNQ calculated with the B3LYP method is about 1 eV higher than the available experimental value. At the CCSD(T) level, the theoretical result is overestimated by more than 0.4 eV. The electron affinity computed for TCNQ is larger than that obtained for tetracyanoethylene at all levels of calculation, exactly the opposite of what is observed experimentally. Accordingly, a call for an additional empirical measurement of such a property is made.
A dft study of the regioselectivity in intramolecular diels-alder reactions with formation of a tricyclodecane skeleton
2011
Three different intramolecular Diels-Alder (IMDA) reactions associated with the formation of fused and bridged tricyclodecane skeletons have been studied at the B3LYP/6-31G(d) computational level. While substitution on the diene and dienophile fragments modulates the polar character of the reaction, the strain effect produced by the methylene tether affects the activation energy, and its torsion controls the different regioisomeric channels of the IMDA process. Analysis of the reactivity indices recently proposed (J. Soto-Delgado et al., Org. Biomol. Chem., 2010, 8, 3678) within the conceptual density functional theory allows for the characterization of the mechanism including the charge tr…
An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels−Alder Reactions. A D…
2008
The electrophilic/nucleophilic behavior of dimethyl 2,3-dimethylenesuccinate 1, an electron-deficient 2,3-disubstituted 1,3-butadiene, in polar Diels-Alder reactions has been studied using DFT methods at the B3LYP/6-31G(d) level of theory. The electronic nature of bonding of the transition structures involved in the cycloaddition reactions of the diene 1 toward the nucleophilically activated dienophile 6 and the strong electrophilically activated dienophile 7 has been carefully examined within the natural bond orbital (NBO) and the topological analysis of the electron localization function (ELF) frameworks. Additionally, a study of the global electrophilicity pattern of the reagents at the …
Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dih…
2006
The electron density of L-histidinium dihydrogen orthophosphate orthophosphoric acid has been determined from X-ray and neutron diffraction data at low temperature (120 K). Topological analysis of the electron density has been used to analyse the effect of the multipolar refinement strategy on the electron-density model in the hydrogen-bonding regions. The electron density at low temperature has also been used to acquire high-quality experimental thermal parameters at room temperature using the transferability principle. Molecular vibrations, TLS and normal mode analysis are discussed and studied at both temperatures.
Divide and Protect: Passivating Cu(111) by Cu-(benzotriazole)2
2012
Binding of benzotriazolate anion (BTA) to copper complexes and Cu(111) surface was investigated by density functional theory calculations. [BTACuBTA]1– was found to be a very stable complex that BT...
Research of the physical-chemical properties of adhesive radiation-modified thermosetting materials based on polyolefins and their composites
1999
The present paper surveys the investigation results of the adhesive behavior with steel of different polyethylenes (LDPE, HDPE) irradiated with γ-radiation in vacuum, oxygen, and air, using rheological, optical, thermomechanical and other methods. To study the adhesive contact, the technological parameters applicable to thermosetting polymer material were taken into consideration. The results show the suitable methods in order to obtain thermosetting polymer materials with improved adhesive and thermomechanical properties.
Investigation of Charge-Transfer Interactions Induced by Encapsulating Fullerene in a Mesoporous Tetrathiafulvalene-Based Metal-Organic Framework
2019
<p>The design of Metal-Organic Frameworks (MOFs) incorporating electroactive guest molecules in the pores has become a subject of great interest in order to install additional electrical functionalities within the framework while maintaining porosity. In this direction, understanding the charge-transfer (CT) process between the framework and the guest molecules is crucial towards the design of new electroactive MOFs. Herein, we present the encapsulation of fullerenes (C<sub>60</sub>) in a mesoporous tetrathiafulvalene(TTF)-based MOF. The CT process between the electron-acceptor C<sub>60 </sub>guest and the electron-donor TTF ligand is studied in detail by means…
Novel Applications of Dynamic NMR in Organic Chemistry
2003
Abstract This review article is oriented on NMR applications in studying various dynamic processes of organic molecules. The topic as a whole is too large to be covered exhaustively in one article or by one author. Therefore, the literature searches are limited mainly for the years 1999–2001. Further, many interesting branches joined essentially with organic chemistry such as supramolecular and organometallic chemistry are left outside this article because there exist recent reviews on these topics. Similarly, the theoretical background of dynamic NMR is not included. The nature of dynamic NMR itself is changing with the recent progress in computational possibilities to estimate the differe…
Selenophene-Based Hole-Transporting Materials for Perovskite Solar Cells
2021
Two novel and simple donor-π-bridge-donor (D-π-D) hole-transporting materials (HTMs) containing two units of the p-methoxytriphenylamine (TPA) electron donor group covalently bridged by means of the 3,4-dimethoxyselenophene spacer through single and triple bonds are reported. The optoelectronic and thermal properties of the new selenium-containing HTMs have been determined using standard experimental techniques and theoretical density functional theory (DFT) calculations. The selenium-based HTMs have been incorporated in mesoporous perovskite solar cells (PSCs) in combination with the triple-cation perovskite [(FAPbI3 )0.87 (MAPbBr3 )0.13 ]0.92 [CsPbI3 ]0.08 . Limited values of power conver…
Is “I-DNA” derived from Nuclear DNA ?
1970
On the basis of double radioactive labelling and buoyant density studies, it is concluded that “I-DNA” is not a separate entity from nuclear DNA but may be an artefact derived from it.