The anti-fungal activities of synthesized pyridinyl-pyrazole-carbox amide derivatives 1a^1c were investigated via theoretical parameters. The obtained results in present paper were compared with the reported experimen...The anti-fungal activities of synthesized pyridinyl-pyrazole-carbox amide derivatives 1a^1c were investigated via theoretical parameters. The obtained results in present paper were compared with the reported experimental results. Experimental results show that derivative 1a has the highest and derivative 1c the lowest anti-fungal activity. The interactions of derivatives 1a^1c with Ge-nanotube（6, 6） were investigated, and also quantum molecular descriptors of derivatives 1a^1c were calculated. Results show that, derivatives 1a^1c can interact with Ge-nanotube（6, 6） effectively, and their adsorptions were exothermic and possible from the theoretical viewpoint. The absolute ΔEad and ΔGad values of derivative 1a on Ge-nanotube（6, 6） were higher than the absolute ΔEad and ΔGad values of 1 b and 1c. Derivative 1a has the highest absolute μ, ω and ΔN values. The theoretical and experimental trends of anti-fungal activity of derivatives 1a^1c were similar, successfully.展开更多
文摘The anti-fungal activities of synthesized pyridinyl-pyrazole-carbox amide derivatives 1a^1c were investigated via theoretical parameters. The obtained results in present paper were compared with the reported experimental results. Experimental results show that derivative 1a has the highest and derivative 1c the lowest anti-fungal activity. The interactions of derivatives 1a^1c with Ge-nanotube（6, 6） were investigated, and also quantum molecular descriptors of derivatives 1a^1c were calculated. Results show that, derivatives 1a^1c can interact with Ge-nanotube（6, 6） effectively, and their adsorptions were exothermic and possible from the theoretical viewpoint. The absolute ΔEad and ΔGad values of derivative 1a on Ge-nanotube（6, 6） were higher than the absolute ΔEad and ΔGad values of 1 b and 1c. Derivative 1a has the highest absolute μ, ω and ΔN values. The theoretical and experimental trends of anti-fungal activity of derivatives 1a^1c were similar, successfully.
