Structure-property relationship of 3-(N-phthalimidomethyl)-4-amino-1,2,4-triazole-5-thione: A structural, spectroscopic and DFT study

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• 作者：Ö ; mer Tamer^a ; ^{omertamer@sakarya.edu.tr} ; Moazzam H. Bhatti^b ; ^{moazzamhussain_b@yahoo.com} ; Uzma Yunus^b ; Muhammad Nadeem^b ; Davut Avcı^a ; Yusuf Atalay^a ; Azra Yaqub^c ; Rumana Quershi^d
• 关键词：3-(N-phthalimidomethyl)-4-amino-1 ; 2 ; 4-triazole-5-thione ; FT-IR ; UV-Vis and NMR ; DFT ; Nonlinear optic
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：329-337
• 全文大小：1339 K
• 卷排序：1133

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.