Can Donor–Acceptor Bonded Dinuclear Metallocenes Exist? A Computational Study on the Stability of CpM′−MCp (M′ = B, Al, Ga, In, Tl; M = Li, Na, K) and Its Isomers

2007 ◽  
Vol 26 (27) ◽  
pp. 6839-6843 ◽  
Author(s):  
Ning He ◽  
Hong-bin Xie ◽  
Yi-hong Ding
Keyword(s):  
Computational Study ◽  
Donor Acceptor ◽  
The Stability

Probing the nature of donor–acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers

2021 ◽  
Author(s):  
Trent E. Anderson ◽  
Evan W. Culver ◽  
Irene Badía-Domínguez ◽  
Wyatt D. Wilcox ◽  
Claire E. Buysse ◽  
...  
Keyword(s):  
Computational Study ◽  
Conjugated Oligomers ◽  
Conjugated Materials ◽  
Donor Acceptor

Model dimers consisting of a traditional strong donor, a traditional strong acceptor, and ambipolar thieno[3,4-b]pyrazine were studied to provide a deeper understanding of donor–acceptor interactions and their application to conjugated materials.

scholarly journals Phosphorene–Fullerene Nanostructures: A First-Principles Study

2021 ◽  
Author(s):  
Diego Cortes-Arriagada ◽  
Daniela E. Ortega
Keyword(s):  
Active Sites ◽  
Short Range ◽  
Density Functional ◽  
Dipole Moments ◽  
Molecular Size ◽  
Bandgap Engineering ◽  
Donor Acceptor ◽  
The Stability ◽  
Strong Repulsion ◽  
Intermolecular Distances

Hybrid materials formed by carbon fullerenes and layered materials have emerged due to their advantages for several technological applications, and phosphorene arises as a promising two-dimensional semiconductor for C60 adsorption. However, the properties of phosphorenefullerene hybrids remain mainly unexplored. In this work, we employed density functional theory to obtain structures, adsorption energies, electronic/optical properties, binding (AIM, NBO), and energy decomposition analyses (ALMO-EDA) of nanostructures formed by phosphorene and fullerenes (C24 to C70). We find fullerenes form covalent and non-covalent complexes with phosphorene depending on the molecular size, showing remarkable stability even in solution. Two classes of covalent complexes arise by cycloaddition-like reactions: the first class, where short-range effects (charge-transfer and polarization) determines the stability; and the second one, where short-range effects decay to avoid steric repulsion, and balanced longrange forces (electrostatics and dispersion) favors the stability. Otherwise, high-size fullerenes (C50 to C70) only form non-covalent complexes due to strong repulsion at shorter intermolecular distances and lack of dissociation barriers. In terms of electronic properties, fullerenes act as mild p-dopants for phosphorene, increasing its polar character and ability to acquire induced dipole moments (polarizability). Also, small energy-bandgap fullerenes (<0.8 eV) largely increase the phosphorene metallic character. We also note fullerenes retain their donor/acceptor properties upon adsorption, acting as active sites for orbital-controlled interactions and maximizing the phosphorene light absorbance at the UV-Vis region. Finally, we strongly believe our study will inspire future experimental/theoretical studies focused on phosphorene-fullerene uses for storage, anode materials, sensing, phosphorene bandgap engineering, and optoelectronics.<br>

Computational Study on the Selectivity of Donor/Acceptor-Substituted Rhodium Carbenoids

2009 ◽  
Vol 74 (17) ◽  
pp. 6555-6563 ◽  
Author(s):  
Jørn Hansen ◽  
Jochen Autschbach ◽  
Huw M. L. Davies
Keyword(s):  
Computational Study ◽  
Rhodium Carbenoids ◽  
Donor Acceptor

Computational Study of Tetrahedral Fullerenes Containing Fused Pentagon-Triples

2021 ◽  
Vol 21 (4) ◽  
pp. 2419-2426
Author(s):  
Csaba L. Nagy ◽  
Katalin Nagy
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Chemical Shifts ◽  
Point Group ◽  
Functional Theory ◽  
Global Strain ◽  
The Stability ◽  
Global And Local ◽  
Hybrid Density Functional ◽  
Electronic And Structural Properties

Fullerenes that violate the isolated pentagon rule are too reactive and were obtained only as endoor exohedral derivatives. Density functional theory using the B3LYP hybrid density functional was applied to investigate the electronic and structural properties of the ten smallest tetrahedral (Td or T point group) fullerenes containing four directly fused pentagon-triples. The influence of nitrogen doping and exohedral hydrogenation of the four reactive sites was also analyzed. Nucleus independent chemical shifts values computed using B3LYP/6-31G(d) are used as global and local aromaticity probe. The global strain energy is evaluated in terms of the pyramidalization (POAV) angle. The results show that the stability increases with the elimination of the energetically unfavorable strain.

Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C18H24N2) (NO3)2] to explore its functional properties

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Saleh S. Alarfaji ◽  
Sajjad Hussain ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad ◽  
Islam Ullah Khan ◽  
...  
Keyword(s):  
Computational Study ◽  
Coordination Complexes ◽  
Mononuclear Complex ◽  
Orthorhombic Space Group ◽  
Main Protease ◽  
Analysis Technique ◽  
Infra Red ◽  
Chemical Techniques ◽  
The Stability ◽  
Single Crystal Analysis

Abstract In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.

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