Free-base porphyrin and [60]fullerene linked by oligomeric ethylenedioxythienylenevinylene bridge

2015 ◽  
Vol 19 (01-03) ◽  
pp. 404-410 ◽  
Author(s):  
Beatriz Pelado ◽  
Julieta Coro ◽  
Pilar de la Cruz ◽  
Fernando Langa
Keyword(s):  
Electronic Properties ◽  
Structural Characterization ◽  
Theoretical Calculations ◽  
Free Base ◽  
Absorption Studies ◽  
Homo Lumo

The synthesis and structural characterization and the study of the electronic properties of two novel porphyrin-bridge-fullerene molecules, where a free-based porphyrin and [60]fullerene are connected through one and two units of ethylenedioxythienylenevinylene π-conjugated bridges, is reported. The absorption studies, voltamperometric measurements and theoretical calculations at DFT level are presented. A HOMO–LUMO gap as low as 1.41 eV has been found for compound 6.

scholarly journals Structure and dynamics processes in free-base chlorins controlled by chemical modifications of macroring and aryl groups in meso-positions

RSC Advances ◽  
2017 ◽  
Vol 7 (40) ◽  
pp. 24795-24805 ◽  
Author(s):  
J. Śniechowska ◽  
P. Paluch ◽  
M. J. Potrzebowski
Keyword(s):  
Structural Characterization ◽  
Molecular Motion ◽  
Theoretical Calculations ◽  
Uv Spectroscopy ◽  
Free Base ◽  
Chemical Modifications ◽  
Structure And Dynamics

The synthesis, detailed structural characterization and analysis of molecular motion for unsymmetrical pyrrolidine-fused chlorins employing NMR, UV spectroscopy and DFT theoretical calculations are presented.

Free-base tetraarylporphyrin covalently linked to [60]fullerene through ethynylfluorene spacer

2011 ◽  
Vol 15 (11n12) ◽  
pp. 1231-1238 ◽  
Author(s):  
Carlos A. Echeverry ◽  
Alexis Tigreros ◽  
Alejandro Ortiz ◽  
Braulio Insuasty ◽  
Nazario Martín
Keyword(s):  
Theoretical Calculations ◽  
Free Base ◽  
Absorption Studies ◽  
Covalently Linked

The synthesis, structural and electronic characterization of novel electroactive systems based on porphyrin-fullerene in which the chromophores are linked by an ethynylfluorene spacer unit is reported. Sonogashira couplings have been used in short and efficient sequences to give access to these new molecules on a practical scale. The absorption studies, voltamperometric measurements and theoretical calculations at DFT level reveal the push-pull behavior for these systems.

Non-planar core-modified dibenzi expanded isophlorin

2020 ◽  
Vol 24 (01n03) ◽  
pp. 298-302
Author(s):  
Rakesh Gaur ◽  
Madan D. Ambhore ◽  
Venkataramanarao G. Anand
Keyword(s):  
Mass Spectrometry ◽  
Electronic Properties ◽  
Electronic Absorption ◽  
Structural Characterization ◽  
Spectroscopic Analysis ◽  
Computational Studies ◽  
Absorption Studies ◽  
Structural And Electronic Properties ◽  
Ring Oxidation

The role of aromatic subunits is crucial to the structural and electronic properties of isophlorin and its expanded derivatives. Herein we describe the effect of benzene ring substitution in a 32[Formula: see text] expanded isophlorin core, which is at the crossroads of hexaphyrin and octaphyrin. Synthesis, structural characterization and electronic properties of a non-planar 32[Formula: see text] core-modified expanded isophlorin resembles that of a hexaphyrin like macrocycle. Dibenzi hexaphyrin is known to retain a planar structure; however, the dibenzi expanded isophlorin reported here loses its planarity and is found to adopt a unique V-shaped structure. The non-antiaromatic nature observed from spectroscopic analysis is ably supported by computational studies. Electronic absorption studies and mass spectrometry support a two-electron ring oxidation as expected of antiaromatic macrocycles.

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

2019 ◽  
Author(s):  
Qi Yuan ◽  
Alejandro Santana-Bonilla ◽  
Martijn Zwijnenburg ◽  
Kim Jelfs
Keyword(s):  
Neural Network ◽  
Electronic Properties ◽  
Transfer Learning ◽  
Recurrent Neural Network ◽  
Chemical Space ◽  
Generative Models ◽  
Molecular Features ◽  
Donor Acceptor ◽  
Homo Lumo ◽  
Training Sets

<p>The chemical space for novel electronic donor-acceptor oligomers with targeted properties was explored using deep generative models and transfer learning. A General Recurrent Neural Network model was trained from the ChEMBL database to generate chemically valid SMILES strings. The parameters of the General Recurrent Neural Network were fine-tuned via transfer learning using the electronic donor-acceptor database from the Computational Material Repository to generate novel donor-acceptor oligomers. Six different transfer learning models were developed with different subsets of the donor-acceptor database as training sets. We concluded that electronic properties such as HOMO-LUMO gaps and dipole moments of the training sets can be learned using the SMILES representation with deep generative models, and that the chemical space of the training sets can be efficiently explored. This approach identified approximately 1700 new molecules that have promising electronic properties (HOMO-LUMO gap <2 eV and dipole moment <2 Debye), 6-times more than in the original database. Amongst the molecular transformations, the deep generative model has learned how to produce novel molecules by trading off between selected atomic substitutions (such as halogenation or methylation) and molecular features such as the spatial extension of the oligomer. The method can be extended as a plausible source of new chemical combinations to effectively explore the chemical space for targeted properties.</p>

scholarly journals Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

2021 ◽  
Vol 8 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Tahir Farooq ◽  
Javed Iqbal
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Capping Agents ◽  
Aromatic Thiol ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Aromatic Thiols ◽  
Capping Ligands ◽  
Homo Lumo

Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

Structural characterization and theoretical calculations of the monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-dinitrobenzoic acid

2021 ◽  
Vol 77 (2) ◽  
pp. 116-122
Author(s):  
Maria Marczak ◽  
Kinga Biereg ◽  
Beata Zadykowicz ◽  
Artur Sikorski
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Intermolecular Interactions ◽  
Structural Characterization ◽  
Theoretical Calculations ◽  
Lattice Energy ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Porous Organic Framework ◽  
Organic Framework

The synthesis and structural characterization of the monohydrated 1:2 cocrystal salt of acriflavine with 3,5-dinitrobenzoic acid [systematic name: 3,6-diamino-10-methylacridin-10-ium 3,5-dinitrobenzoate–3,5-dinitrobenzoic acid–water (1/1/1), C14H14N3 +·C7H3N2O6 −·C7H4N2O6·H2O] are reported. Single-crystal X-ray diffraction measurements show that the title solvated monohydrate salt crystalizes in the monoclinic space group P21 with one acriflavine cation, a 3,5-dinitrobenzoate anion, a 3,5-dinitrobenzoic acid molecule and a water molecule in the asymmetric unit. The neutral and anionic forms of 3,5-dinitrobenzoic acid are linked via O—H...O hydrogen bonds to form a monoanionic dimer. Neighbouring monoanionic dimers of 3,5-dinitrobenzoic acid are linked by nitro–nitro N—O...N and nitro–acid N—O...π intermolecular interactions to produce a porous organic framework. The acriflavine cations are linked with carboxylic acid molecules directly via amine–carboxy N—H...O, amine–nitro N—H...O and acriflavine–carboxy C—H...O hydrogen bonds, and carboxy–acriflavine C—O...π, nitro–acriflavine N—O...π and acriflavine–nitro π–π interactions, or through the water molecule by amino–water N—H...O and water–carboxy O—H...O hydrogen bonds, and are located in the voids of the porous organic framework. The intermolecular interactions were studied using the CrystalExplorer program to provide information about the interaction energies and the dispersion, electrostatic, polarization and repulsion contributions to the lattice energy.

scholarly journals Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

2018 ◽  
Vol 23 (2) ◽  
pp. 241-266 ◽  
Author(s):  
Ximena Verónica Jaramillo-Fierro ◽  
César Zambrano ◽  
Francisco Fernández ◽  
Regino Saenz-Puche ◽  
César Costa ◽  
...  
Keyword(s):  
Computational Study ◽  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Vertical Excitation ◽  
Experimental Values ◽  
Homo Lumo ◽  
Perchlorate Hexahydrate ◽  
Good Agreement

A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper (II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOFMS, UV Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 and AIMAII programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO-LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinatedl igand atoms and the Cu(I) ion.

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