Interaction of NTO with Mg or/and Ca – DFT treatment
Abstract
Interaction of NTO with Mg or/and Ca atom(s) has been investigated within the constraints of density functional theory at the level of B3LYP/ 6-311++G(d,p). The results revealed that the composites considered are exothermic and favorable in terms of Hº and Gº values. Also they are electronically stable. Various structural, quantum chemical and spectral (UV-VIS) data are collected and discussed. The metal atoms, in each case, acquired positive charge(s) but no bond density exists between the components of the composites. The UV-VIS spectra shifts to higher wavelengths as the calcium content increases in the composites.
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