Estudo teórico das interações entre bases nitrogenadas do adn com o ÍON LI+ utilizando o modelo contínuo polarizável / Theoretical study of the interactions between dna nitrogen bases with the LI+ ION using the polarizable continuum model
DOI:
https://doi.org/10.34117/bjdv6n6-583Keywords:
Bases nucléicas, Afinidade íon Metal, TFDAbstract
Neste trabalho foram estudadas as interações entre o íon Li+ com as bases adenina, guanina e citosina. A otimização de geometria, a energia de ligação e as afinidades de íons metálicos (AIM) foram calculadas usando a Teoria Funcional da Densidade com o funcional B3LYP e o conjunto de base 6-311++G(d,p), com o modelo de solvatação (CPCM). Os locais mais favoráveis de ligação do íon Li+ nas bases nitrogenadas adenina, guanina e citosina foram determinados a partir dos resultados obtidos de afinidade por íons metálicos (AIM) para cada sítio de ligação. A ordem de afinidade íon/base encontrada neste trabalho foi: Adenina > Guanina > Citosina.
. Quanto maior a diferença de energia entre o HOMO e o LUMO, maior é a estabilidade dos complexos. Foi observado que os complexos com maiores diferenças de energia HOMO-LUMO também possuem valores mais elevados de afinidade íon metal (AIM).
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