Quantum chemical method of calculating the vibrational ground state of fragments of linear polyatomic polymeric systems

1998 ◽  
Vol 30 (6) ◽  
pp. 379-381
Author(s):  
O. Yu. Nikitin ◽  
M. V. Shablygin
Keyword(s):  
Ground State ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Quantum Chemical Method ◽  
Polymeric Systems ◽  
Vibrational Ground State

Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes

2015 ◽  
Vol 15 (18) ◽  
pp. 1845-1858
Author(s):  
H. Reis ◽  
B. Rasulev ◽  
M.G. Papadopoulos ◽  
J. Leszczynski
Keyword(s):  
Quantum Chemical ◽  
Chemical Method ◽  
Quantum Chemical Method

Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study

1985 ◽  
Vol 50 (11) ◽  
pp. 2493-2508 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Binary Mixtures ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ternary Mixtures ◽  
Aprotic Solvents ◽  
Quantum Chemical Method ◽  
Solvation Of Ions ◽  
Dipolar Aprotic Solvents

Solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions has been studied in binary mixtures with dimethyl sulphoxide, dimethylformamide, acetonitrile and water, and in ternary mixtures of the organic solvents with water. The CNDO/2 quantum chemical method was used to calculate the energies of solvation, molecular structures and charge distributions for the complexes acetonitrile...ion (1:1, 2:1, 4:1), dimethyl sulphoxide...ion (1:1), dimethylformamide...ion (1:1), and acetonitrile (dimethyl sulphoxide, dimethylformamide)...ion...water (1:1:1).

The optoelectronic properties of π-conjugated organic molecules based on terphenyl and pyrrole for BHJ solar cells: DFT / TD-DFT theoretical study

2021 ◽  
Vol 10 (4) ◽  
pp. 489-502 ◽  
Author(s):  
M. Raftani ◽  
T. Abram ◽  
W. Loued ◽  
R. Kacimi ◽  
A. Azaid ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Chemical Reactivity ◽  
Optoelectronic Properties ◽  
Oscillator Strengths ◽  
Frontier Molecular Orbital ◽  
Bandgap Energy ◽  
Quantum Chemical Method ◽  
Td Dft

In the present paper, four π-conjugated materials, based on terphenyl and pyrrole, with A–D–A structure have been theoretically studied to propose new organic compounds to be used in the organic solar cell field. Moreover, the geometrical and optoelectronic properties of the designed molecules M1, M2, M3 and M4 have been computed after optimization in their fundamental states, using the quantum chemical method DFT / B3LYP/ 6−311G (d, p). Different parameters including HOMO and LUMO energy levels, bandgap energy, frontier molecular orbital (FMO), chemical reactivity indices, the density of states (DOS), Voc, electrostatic potential (ESP), and thermodynamic parameters at several temperatures in the range of 0-500 K have been determined. The absorption properties including the transition energy, the wavelengths (λmax), the excitation vertical energy, and the corresponding oscillator strengths of these molecules have been studied using the quantum chemical method TD−DFT / CAM–B3LYP / 6–311G (d, p). The obtained results of our studied compounds show that M3 (with 2H, 2'H-1, 1'-biisoindole moiety) as a donor group has special optoelectronic, absorption, and good photovoltaic characteristics. Thus, they can be utilized as an electron-donating in organic solar cells BHJ type.

Structure Simulation of Cisplatin Complexes with Single-Walled Carbon Nanotubes and Fullerenol

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940011
Author(s):  
A. L. Pushkarchuk ◽  
T. V. Bezyazychnaya ◽  
V. I. Potkin ◽  
E. A. Dikusar ◽  
A. G. Soldatov ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Single Walled Carbon Nanotubes ◽  
Quantum Chemical Method ◽  
Energy Calculations ◽  
Single Walled Carbon ◽  
Structure Simulation ◽  
Walled Carbon Nanotubes

Structure and energy calculations of modified complexes of single-walled carbon nanotubes and fullerenol C[Formula: see text](OH)[Formula: see text] with cisplatin have been performed using the quantum chemical method at the DFT/B3LYP/SV/Lanl2DZ level. The nanotubes were modified with COOH groups at the end and sidewall of the nanotube and cisplatin molecules. The dependence of their structure on the presence of a solvent was established.

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