Zerner intermediate neglect of differential

M. C. Zerner. Intermediate neglect of differential overlap calculations on the electronic spectra of transition metal complexes. In N. Russo D. R. Salahub, editors. Metal-ligand interactions structure and reactivity, pages 493-531, Dordrecht, 1996. NATO ASI Workshop, Kluwer. 

ZINDO/I is based on a modified version of the intermediate neglect of differential overlap (INOOh which was developed by Michael /ern cr of the Quan turn Th cory Project at th e Lin iversity oIFIorida. Zerner s original IXDO/1 used the Slater orbital exponents with a distance dependence for the first rorv transition metals only. (See Thvorel. Chirn. Ada (Bed.) 53, 21-54 (1979).) However, in HyperChem con stan I orbital expon en ts are used for all the available elements, as recommended by. Anderson, Kdwards, and /.erner, /norg. Chern. 25, 2728-2732,1986,... 

The electron spin resonance (ESR) spectra of free radicals obtained by electrolytic or microsomal reduction of several potential antiprotozoal 1,2,5-oxadiazoles were characterized and analyzed. Ab initio MO calculations were performed to obtain the optimized geometries, and the theoretical hyperfine constant was carried out using Zerner s intermediate neglect of differential overlap (ZINDO) semi-empirical methodology. DFT was used to rationalize the reduction potentials of these compounds <2003SAA69>. 

Zerner s intermediate neglect of differential overlap (ZINDO)/PM3 calculations of thiazinylium compound 35 were compared to its ultraviolet/visible (UVA is) absorption spectrum (Figure 3) <2000JOC6388>. The authors attribute the observed 453 and 403 nm bands (calculated to be at 456 and 412 nm) to highest occupied molecular orbital (HOMO)-LUMO and HOMO-LUMO + 1 transitions of the 1,2-thiazine sulfonium imide. 

Zerner, M. C. 1996. Intermediate Neglect of Differential Overlap Calculations on the Electronic Spectra of Transition Metal Complexes , in Metal-Ligand Interactions, Russo, N. and Salahub, D. R., Eds., Kluwer Dordrecht, 493. 

J. E. Ridley andM. C. Zerner, Theor. Chim. Acta, 32, 111 (1973). An Intermediate Neglect of Differential Overlap Technique for Spectroscopy Pyrrole and the Azines. 

ZINDO Zerner s intermediate neglect of differential overlap... 

All calculations were carried out within the approximation of intermediate neglect of differential overlap (37-42) (INDO-RHF-SCF) which includes parameterization for transition metals. A restricted open-shell formalism, developed by Zerner et al. (37,38), was employed to prevent spin contamination and to make the quantitative evaluation of the relative spin state energies possible. This method has been used successfully to study simple transition metal complexes like [FeCl ]" (42), [CuCl ]2" ( ), and ferrocene ( ) as well as larger and more complicated systems like model oxyheme (61) and carbonylheme ( ) and model oxyhorseradish peroxidase ( ) complexes. 

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>. 

Absorption at 205 nm in the UV spectrum of tetroxane 14 has been assigned to the 0-0 group. There is a satisfactory agreement with the calculated value at the Zerner s intermediate neglect of differential overlap (ZINDO)... 

Computational chemistry, which can predict the spectra of a variety of compounds that cannot be obtained in their pure form, was used to study the highly sensitive detection of bromate in ion chromatography. Several possible ions, molecules and their complexes were constructed by a molecular editor, and optimized by MM2 and MOPAC (PM3) calculations. Their possible electronic spectra were then obtained by the Zerner s Intermediate Neglect of Differential Overlap (ZINDO) (INDO)-Visualyzer in the CAChe program. The Amax of the spectra and the transition dipoles were calculated using the ProjectLeader program. Comparison of the experimental and predicted results indicated that Brs" was the probable reaction product, and that N02 and ClO accelerated the reaction. ... 

M. C. Zerner, G. H. Loew, R. K. Kirchner and U. T. Mueller-Westerhoff, An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene, /. Am. Chem. Soc., 1980, 102,589-599. 

In the 1960s, several semiempirical SCF methods were proposed by Pople and co-workers the complete neglect of differential overlap (CNDO) method, the intermediate neglect of differential overlap (INDO) method, and the neglect of differential diatomic overlap (NDDO) approximation " " (Table 1). In 1968, Bene and Jaffe parametrized the CNDO method to study electronic spectra (CNDO/S). Ridley and Zerner developed the INDO method to predict electronic spectra (INDO/S). " In 1977, an alternative semiempirical approach with configuration interaction (Cl), local neglect of differential overlap for spectroscopy (LNDO/S), was proposed. " ... 

Semiempirical (INDO) approach. Zerner and coworkers developed the semiempirical, Intermediate Neglect of Differential Overlap (INDO) method for the calculation of electronic structures of actinide complexes (Cory et al. 1994). They presented ground-state resonance parameter sets for the actinide elements from Ac to Pu and applied the INDO parameters to the actinide halides, bis(cyclooctatetraenyl) actinide complexes M(COT)2 (M = Th, Pa, U, Np, Pu), the so-called actinocene and imide/amide complexes of uranium. The semiempirical approach is required for large systems, such as biological molecules containing actinide elements. 

J. Ridley and M. Zerner, Theoret. Chim. Acta, 32, 111 (1973). An Intermediate Neglect of Differential Overlap Technique for Spectroscopy Pyrrole and the Azines A. D. Bacon and M. C. Zerner, Theoret. Chim. Acta, S3,21 (1979). An Intermediate Neglect of Differential Overlap Theory for Transition Metal Complexes Fe, Co, and Cu Chlorides W. D. Edwards and M. C. Zerner, Theoret. Chim. Acta, 72, 347 (1987). A Generalized Restricted Open-Shell Fock Operator. 

Ridley, J. E., 8c Zerner, M. C. (1973). Intermediate neglect of differential overlap techniques for spectroscopy pyrrole and the azines. Theoretical Chemistry Accounts Theory, Computation, and Modeling, 32,111-134. 

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