AM1, PM3, and PM5 calculations of the absorption maxima of …
2008年7月15日 · In this paper, we report the results of systematic calculations of the absorption maxima, λ max, for industrially important organic dyes that include indigo, azobenzene, phenylamine, hydrazone, anthraquinone, naphthoquinone, and malachite green by AM1, PM3, and PM5 semiempirical MO theories combined with CIS and RPA.
Photodegradation of cyanine and merocyanine dyes
2001年5月1日 · The relationship between photostability and chemical structure was established using PM3 and AM1 MO calculations. Experimental results in this regard suggest that the species associated with the photodegradation of cyanine dyes …
Degradation of Indigo Dye Using Quantum Mechanical Calculations
2023年1月22日 · The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by...
PM3-optimized dye structures of AB80 (a), AY117 (b) and AR114 (c).
PM3-optimized dye structures of AB80 (a), AY117 (b) and AR114 (c). [...] The applicability of statistical Goodness-of-Fit Measures (GoFMs) and a new measure, Fractional Theoretical Capacity...
Degradation of Indigo Dye Using Quantum Mechanical Calculations
The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds.
AM1, PM3, and PM5 calculations of the absorption maxima of …
2008年7月15日 · In this paper, we report the results of systematic calculations of the absorption maxima, λ max, for industrially important organic dyes that include indigo, azobenzene, phenylamine, hydrazone, anthraquinone, naphthoquinone, and malachite green by AM1, PM3, and PM5 semiempirical MO theories combined with CIS and RPA.
A semiempirical molecular orbital study on the reaction of an ...
1999年2月1日 · High reactivity of an aminopyrazolinyl azo dye in an electrophilic reaction, i.e. reaction with singlet molecular oxygen, was proved by use of the semiempirical molecular orbital PM3 method.
花青和部花青染料的光降解,Dyes and Pigments - X-MOL
使用pm3和am1 mo计算建立了光稳定性与化学结构之间的关系。 在这方面的实验结果表明，与花青染料的光降解有关的物质可能是半氧化的染料自由基阳离子。
Semiempirical infrared spectra simulations for some aromatic …
A set of semiempirical methods (PM3, AM1, MNDO, MNDO3, INDO, CNDO and ZINDO/1) has been tested to find the best tool for the identification of aromatic amines by infrared spectroscopy. Analysed were 1,4-, 1,3-, 1,2-phenylenediamines and aniline, amines commonly used in …
AM1, PM3, and PM5 calculations of the absorption maxima of …
2008年7月1日 · Recent extensive studies on different dyes revealed that NDDO (neglect of nonbonded differential overlap) based calculations such as AM1 (Austin model 1), PM3 (parameterized model 3, PM5 etc.)...
- 某些结果已被删除