scholarly journals Prediction of strong O–H/M hydrogen bonding between water and square-planar Ir and Rh complexes

2017 ◽  
Vol 19 (13) ◽  
pp. 8657-8660 ◽  
Author(s):  
G. V. Janjić ◽  
M. D. Milosavljević ◽  
D. Ž. Veljković ◽  
S. D. Zarić
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Quantum Chemical Method ◽  
Planar Complex ◽  
Square Planar

The very strong O–H/M interaction between a water molecule and a neutral square-planar complex (−9.83 kcal mol−1) is calculated using a quantum chemical method.

Conformational structure of the local anaesthetic lidocaine, its cation, and hydrofluoride

1986 ◽  
Vol 51 (10) ◽  
pp. 2063-2070 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bonding ◽  
Conformational Analysis ◽  
Proton Affinity ◽  
Local Anaesthetic ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Ion Pair ◽  
Published Data ◽  
Conformational Structure ◽  
Quantum Chemical Method

The PCILO quantum chemical method was applied to the conformational analysis of the local anaesthetic lidocaine (2-diethylaminoacet-2',6'-dimethylanilide), its cation and hydrofluoride. The stable conformations, proton affinity, and the hydrogen bonding energy of the lidocaine ion pair were determined. The results are compared with published data and discussed in terms of the present theories of the mechanism accounting for the activity of these drugs.

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.

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