Structure-property relationship of 3-(N-phthalimidomethyl)-4-amino-1,2,4-triazole-5-thione: A structural, spectroscopic and DFT study
文摘
The geometry optimization was performed by M062X level. PED analysis was carried out on the title molecule. Solvent effect was examined on the electronic absorption spectrum. The hydrogen bonding interaction was demonstrated by NBO analysis. The β parameter for the title molecule was obtained as 1.396 × 10−30 esu.