Inicio > Matemáticas y ciencia > Química > Estudo computacional da 5-(4-metoxifenil)-1,3,4-oxadiazol-2-amina
Estudo computacional da 5-(4-metoxifenil)-1,3,4-oxadiazol-2-amina

Estudo computacional da 5-(4-metoxifenil)-1,3,4-oxadiazol-2-amina

Jyothi Prashanth / Konakanchi Ramaiah

65,55 €
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Química
ISBN:
9786209323850
65,55 €
IVA incluido
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Sobre IBD

Foram registados os espectros experimentais FT-Raman e FT-IR, UV-Visível e de fluorescência da 5-(4-metoxifenil)-1,3,4-oxadiazol-2-amina (MPODA). Utilizando a Teoria da Função da Densidade (DFT), foram determinados parâmetros químicos quânticos como os parâmetros geométricos mais optimizados, frequências vibracionais, orbitais HOMO e LUMO com o seu intervalo de energia, potencial de ionização (I), afinidade eletrónica (A), dureza (η), suavidade (σ), reatividade química e análise NBO para compreender a transferência de carga e a ressonância da densidade eletrónica na molécula. As atribuições vibracionais obtidas teoricamente são comparadas com dados experimentais. O erro RMS obtido é de 7,21 utilizando o programa Molvib-x. Além disso, a polarizabilidade, o momento de dipolo e a primeira hiperpolarizabilidade da molécula foram registados e observou-se que se trata de um bom material NLO. A análise termodinâmica e da população atómica de Mulliken também foi efectuada e os resultados são apresentados. Além disso, foram efectuados estudos de docking molecular contra o recetor de proteínas anticancerígenas in vitro EGFR (fator de crescimento epidérmico), tendo-se obtido um valor de afinidade de ligação favorável de -7,52 kcal/mol.

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