The correlations and quantum chemical interpretations of some molecular properties of several p-phenylenediamines and related compounds

1987 ◽  
Vol 52 (4) ◽  
pp. 819-829 ◽  
Author(s):  
Günter Grampp ◽  
Peter Pluschke
Keyword(s):  
Exchange Rates ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Activation Energies ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Related Compounds ◽  
Good Agreement

Quantum chemical calculations of various p-phenylenediamines and related compounds are correlated with different molecular properties, such as electrochemical E1/2-values, ionization potentials, pK-values, UV-VIS spectra, the activation energies of the homogeneous electron self-exchange rates, and the synproportionation constants. All correlations are in good agreement with the predictions of simple HMO-theory.

scholarly journals SPECTROSCOPICALLY AND/OR STRUCTURALLY INTRIGUING PHTHALOCYANINES AND RELATED COMPOUNDS. PART 3. DIMERIC SYSTEMS, TETRAMERS, AND CONCLUSIONS

2019 ◽  
Vol 62 (11) ◽  
pp. 4-37
Author(s):  
Nagao Kobayashi
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Magnetic Circular Dichroism ◽  
Spectroscopic Methods ◽  
Paramagnetic Resonance ◽  
The Third ◽  
Electron Paramagnetic ◽  
Related Compounds

This work is the third part of the review, which presents the properties of a large group of phthalocyanines, which were synthesized and spectroscopically and theoretically studied in works performed under the guidance of the author for the period 2007-2017. Examples of the analysis of spectroscopic data in combination with quantum-chemical calculations of different level are given. As spectroscopic methods, we used the methods of electron absorption, natural and magnetic circular dichroism (CD and MCD) fluorescence, phosphorescence, and electron paramagnetic resonance with time resolution. Based on quantum-chemical calculations, the spectra of (4n + 2) p systems, as well as some 4np antiaromatic systems, were theoretically analyzed. Unlike the first and second parts of the review, this part deals with dimeric and tetrameric systems. <span style="opacity: 0;"> . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . </span> <span style="opacity: 0;"> . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . </span>

scholarly journals The nonplanar peptide unit III. Quantum chemical calculations for related compounds and experimental X-ray diffraction data

Biopolymers ◽  
1975 ◽  
Vol 14 (5) ◽  
pp. 1081-1094 ◽  
Author(s):  
A. S. Kolaskar ◽  
A. V. Lakshminarayanan ◽  
K. P. Sarathy ◽  
V. Sasisekharan
Keyword(s):  
Quantum Chemical Calculations ◽  
Diffraction Data ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
X Ray ◽  
Peptide Unit ◽  
Related Compounds

scholarly journals Dioxolanones and Related Compounds. II. The Molecular Structure of Methylene Oxalate Studied by Quantum Chemical Calculations.

1987 ◽  
Vol 41a ◽  
pp. 243-244
Author(s):  
De Mian Chen ◽  
Ming Bao Huang ◽  
Klaus Serck-Hanssen ◽  
Francesco Salvatore ◽  
A. F. Andresen ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Related Compounds

scholarly journals Specific Impulse and Absolute Chemical Hardness

2020 ◽  
Author(s):  
George Santos Marinho ◽  
Robson de Farias
Keyword(s):  
Quantum Chemical Calculations ◽  
Reference Values ◽  
Quantum Chemical ◽  
Specific Impulse ◽  
Chemical Hardness ◽  
The Absolute ◽  
Good Agreement

<p>The present work is dedicated to show that there are relationships between the absolute chemical hardness (η) of monopropellants and their specific impulse (I<sub>s</sub>). A total of sixteen monopropellants have been modelled and the absolute hardness obtained by quantum chemical calculations. The following equation was obtained: I<sub>s</sub> = 17.562 η + 125.551, providing specific impulse results in very good agreement with reference values. </p> <p> </p>

Excitation Energy of 3B1 State of H2O Calculated from Generalized Oscillator Strengths

1975 ◽  
Vol 53 (19) ◽  
pp. 1825-1831 ◽  
Author(s):  
Kirby N. Klump ◽  
Edwin N. Lassettre
Keyword(s):  
Excitation Energy ◽  
Quantum Chemical Calculations ◽  
Upper Bound ◽  
Quantum Chemical ◽  
Approximate Formula ◽  
Oscillator Strengths ◽  
Initial Electron ◽  
Generalized Oscillator ◽  
Good Agreement

Generalized oscillator strengths have been determined for the 7.4 e V excitation in H2O at initial electron kinetic energies from 300 to 600 eV and squared momentum changes (of the colliding electron) to 4.5 a.u. These data are employed, in an approximate formula developed by Lassettre and Dillon, to calculate the excitation energy of the lowest 3B1 state of H2O. The value obtained, 7.0 eV, is in good agreement with accurate quantum chemical calculations and with experiment. The estimated uncertainty, based on errors found for CO and He, is 0.1 eV. This is a plausible estimate, not an upper bound.

Sign in / Sign up

Export Citation Format

Share Document