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[E.sub.HOMO] and [E.sub.LUMO] are calculated using different semiempirical methods (AM1, PM3, MINDO/3, MNDO, and INDO) and the data listed in Table 1.
The calculated values of [E.sub.HOMO] obtained by the two methods (MNDO and MINDO/3) are nearly similar to each other with respect to the studied compounds and match the data obtained from the INDO method with only slight differences.
(MNDO): XI > II > VI > VII > IV > XII > I > V > III > VIII > X > IX (MINDO/3): XI > II > VI > VII > V > XII > IV > I > III > X > VIII > IX (4)
Although AM1 uses the same basic approximation as MNDO, AM1 has a different trend than MNDO.
1,3-Benzodioxole-5-acetic acid, methyl ester, is predicted by using INDO, MNDO, and MINDO/3 methods as the most effective molecule for metal protection via donating es to the vacation d-orbital in metal, while AM1 and PM3 methods have predicted 1,3-benzodioxole-4-methoxy-6(2-propenyl)--and 1,3-benzodioxole 5-ethenyl, respectively.
The data listed in Table 3 show the hardness value obtained by MNDO method.
The calculated parameters have an excellent correlation with the surface area of the investigated molecule, especially the surface area that is calculated from INDO, MInDo/3, and MNDO methods.
(ii) according to INDO, MNDO, and MINDO/3 methods 1,3-benzodioxole-5-acetic acid, methyl ester, is considered as the most effective molecule;
(iv) The surface area and Log P have an excellent correlation with INDO, MNDO, and MINDO/3 calculations while polarization has poor correlations;
Their assignment can be supported by considering the frequencies obtained by the ab initio and DFT calculations [11, 12] in addition to the frequencies obtained by the semiempirical PM3, AM1, MNDO, and QCFF/PI, as well as by the TB potential calculations [5-10], and conversely.
Yu, "A MNDO study of carbon clusters with specifically fitted parameters," Theoretica Chimica Acta, vol.
Extension of MNDO to d orbitals--parameters and results for the 2nd row elements and for the zinc group.
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