Zindo method

Intensities for electronic transitions are computed as transition dipole moments between states. This is most accurate if the states are orthogonal. Some of the best results are obtained from the CIS, MCSCF, and ZINDO methods. The CASPT2 method can be very accurate, but it often requires some manual manipulation in order to obtain the correct configurations in the reference space. 

More advanced semiempirical molecular orbital methods have also been used in this respect in modeling, e.g., the structure of a diphosphonium extractant in the gas phase, and then the percentage extraction of zinc ion-pair complexes was correlated with the calculated energy of association of the ion pairs [29]. Semiempirical SCF calculations, used to study structure, conformational changes and hydration of hydroxyoximes as extractants of copper, appeared helpful in interpreting their interfacial activity and the rate of extraction [30]. Similar (PM3, ZINDO) methods were also used to model the structure of some commercial extractants (pyridine dicarboxylates, pyridyloctanoates, jS-diketones, hydroxyoximes), as well as the effects of their hydration and association with modifiers (alcohols, )S-diketones) on their thermodynamic and interfacial activity [31 33]. In addition, the structure of copper complexes with these extractants was calculated [32]. 

This method has been used extensively in the literature for the calculation of molecular hyperpolarizabilities. The calculations employed here utilized the MOPAC and ZINDO methods within the 4.0.1 CAChe Worksystem (Oxford Molecular) software package. MNDO-AM1 method and parameterization M. J. S. Dewar and M. L. McKee, J. Am. Chem. Soc., 1977, 99, 5231. Oscillator strengths were calculated using the ZINDO method. 

The equilibrium geometries, one-, two-, and three-photon absorption properties, and the transition nature of a series of Y-shaped molecules which possess an imidazole-thiazole core have been studied theoretically using the parametrization model 3 and Zerner s intermediate neglect of differential overlap (ZINDO) methods <2006JCP024704>. 

The ZINDO method, in connection with the SOS procedure, relates the NLO properties to all electronic transitions having charge transfer character. Therefore, this approach provides important chemical insights and efficient guidelines for synthetic chemists. Unfortunately, it is not operative for tin derivatives, because heavy metals are not parameterized in ZINDO. 

Since based on fitting with spectroscopic transitions the ZINDO methods are recommended in conjunction with single point calculation and not with geometry optimization that should be consider by other off-set algorithms. 

A more reliable test is to check for low-lying excited states. Sometimes this is known experimentally, but even simple calculations can provide the qualitative results needed here. Among SEMOT methods, the INDO/S (or ZINDO) method [125,126] is most popular for predicting valence... 

Table 6. Experimental (in acetonitrile) and theoretical (calculated by ZINDO method) maxima in the absorption spectra of 9-azidoacridine A3 and its hydrochloride A3HC1 absorption band maximum (X) and the corresponding vertical excitation energy E, the logarithmic molar absorption coefficient s, cm ), the oscillator strength (/), and the structure of transition (cation was calculated without a counterion) [50] ...

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