scholarly journals Neutral Rhenadicarbaboranes with Re(CO)2(NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 110 ◽  
Author(s):  
Amr A. A. Attia ◽  
Alexandru Lupan ◽  
Radu Silaghi-Dumitrescu ◽  
R. Bruce King
Keyword(s):  
Drug Delivery ◽  
Density Functional Theory ◽  
Carbon Atom ◽  
Related Species ◽  
Density Functional ◽  
Theoretical Study ◽  
Building Blocks ◽  
Rhenium Atom ◽  
Functional Theory

The rhenadicarbaborane carbonyl nitrosyls (C2Bn−3Hn−1)Re(CO)2(NO), (n = 8 to 12), of interest in drug delivery agents based on the experimentally known C2B9H11Re(CO)2(NO) and related species, have been investigated by density functional theory. The lowest energy structures of these rhenadicarbaboranes are all found to have central ReC2Bn−3 most spherical closo deltahedra in accord with their 2n + 2 Wadean skeletal electrons. Carbon atoms are found to be located preferentially at degree 4 vertices in such structures. Furthermore, rhenium atoms are preferentially located at a highest degree vertex, typically a vertex of degree 5. Only for the 9-vertex C2B6H8Re(CO)2(NO) system are alternative isocloso deltahedral isomers found within ~8 kcal/mol of the lowest energy closo isomer. Such 9-vertex isocloso structures provide a degree 6 vertex for the rhenium atom flanked by degree 4 vertices for each carbon atom.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN)21 Using Density Functional Theory

2020 ◽  
Vol 12 (02) ◽  
pp. 99-111
Author(s):  
Jamal A. Shlaka ◽  
◽  
Abbas H. Abo Nasria
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Aluminium Nitride ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Gas Molecules ◽  
Toxic Gas ◽  
Center Ring

Been studying the interactions between graphene - like aluminium nitride P(AlN)21 nano ribbons doped and defect (AlN)21Sheet, Molecules and small toxic gas molecules ( H2S), were built for two different adsorption sites on graphene like aluminium nitride P(AlN)21. this was done by employing B3LYP density functional theory (DFT) with 6-31G*(d,p) using Gaussian 09 program, Gaussian viw5.0 package of programs and Nanotube Modeller program 2018. the adsorptions of H2S on P(AlN)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C)atoms-doped P(AL-N)19 (on atom) with (Ead) (-0.468eV),(-0.473 eV), (-0.457 eV), (-0.4478 eV) and (-0.454 eV), respectively, (Ead) of H2S on the center ring of the P(AL-N)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C,B)atoms-doped P(AL-N)19 sheet are (-0.280 eV),(-0.465 eV), (-0.405 eV), (-0.468 eV) and -0.282 eV), respectively, are weak physisorption . However, the adsorptions of H2S, on the ((AlN)20 -B and D- (AlN)19 -B), (on atom N and center ring the sheet) are a strong chemisorption because of the (Ead) larger than -0.5 eV, due to the strong interaction, the ((AlN)20-B and D-(AlN)19-B), could catalyst or activate, through the results that we obtained, which are the improvement of the sheet P(AlN)21 by doping and per forming a defect in, it that can be used to design sensors. DOI: http://dx.doi.org/10.31257/2018/JKP/2020/120210

scholarly journals Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine

2020 ◽  
Vol 22 (30) ◽  
pp. 17275-17290
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Functional Theory ◽  
Fragment Ions ◽  
Sequential Loss ◽  
Spectroscopic Identification

The structure of the predominant fragments of the fundamental pyrimidine cation arising from sequential loss of HCN are identified by infrared spectroscopy of tagged ions and dispersion-corrected density functional theory calculations.

scholarly journals Microhydration of protonated biomolecular building blocks: protonated pyrimidine

2020 ◽  
Vol 22 (23) ◽  
pp. 13092-13107
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Protonation Site ◽  
Functional Theory

The protonation site and evolution of the hydration network in microsolvated protonated pyrimidine clusters, H+Pym–(H2O)n with n = 1–4, has been explored by infrared spectroscopy and density functional theory calculations.

Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 737-749
Author(s):  
Michael Haas ◽  
Sabrina Gonglach ◽  
Wolfgang Schöfberger
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Lumo Energy ◽  
Functional Theory ◽  
Energy Gaps ◽  
Peak Broadening ◽  
Homo And Lumo ◽  
Homo Lumo

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

scholarly journals Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 197
Author(s):  
Si-Mei Fu ◽  
Yue Zhao ◽  
Jiang-Tao Liu ◽  
Wen-Sheng Liang ◽  
Gang-Sen Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Valence State ◽  
Energy Barrier ◽  
Density Functional ◽  
Model Compound ◽  
Theoretical Study ◽  
Cobalt Oxides ◽  
State Change ◽  
Pyrolysis Process ◽  
Functional Theory

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

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