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Novos derivados de imina

Novos derivados de imina

Neslihan Özbek / Tuncay Karakurt

74,10 €
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2024
Materia
Química física
ISBN:
9786208277765
74,10 €
IVA incluido
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Sobre IBD

Foram utilizados métodos de química teórica e computacional para uma investigação mais aprofundada das estruturas moleculares dos compostos cujas estruturas foram elucidadas por análises espectroscópicas. Estes métodos incluíram uma série de caraterísticas, tais como optimizações geométricas, mapas de potencial eletrostático molecular (MEP), densidades de carga Mulliken, ESP, Hirshfeld e Gasteiger e caraterísticas das orbitais de fronteira (HOMO-LUMO). Estes cálculos foram efectuados utilizando a Teoria do Funcional da Densidade (DFT) e o teorema B3LYP e o conjunto de bases 6-31G(d, p) foram utilizados. Além disso, inclui métodos de química computacional para avaliar as potenciais actividades biológicas destes compostos. Este trabalho representa uma abordagem abrangente com o objetivo de gerar resultados significativos nos domínios da química e da biologia.

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