Synthesis, crystal structure, IR, 1H NMR and theoretical calculations of 1,2,4-triazole Schiff base

被引：14

作者：

Jin, R. Y. ^{[1
]}

Sun, X. H. ^{[1
,2
]}

Liu, Y. F. ^{[3
]}

Long, W. ^{[4
]}

Lu, W. T. ^{[1
]}

Ma, H. X. ^{[1
]}

机构：

[1] NW Univ Xian, Sch Chem Engn, Xian 710069, Peoples R China

[2] NW Univ Xian, Chem Res Inst, Xian 710069, Peoples R China

[3] NW Univ Xian, Coll Chem & Mat Sci, Xian 710069, PR, Peoples R China

[4] Univ South China, Sch Chem & Chem Engn, Heng Yang 421001, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1062卷

基金：

中国国家自然科学基金;

关键词：

DFT; HF; X-ray diffraction; 1,2,4-Triazole; AB-INITIO HF; DENSITY-FUNCTIONAL THEORY; MOLECULAR-STRUCTURE; HOMO-LUMO; FT-RAMAN; VIBRATIONAL FREQUENCIES; BIOLOGICAL-ACTIVITIES; HARTREE-FOCK; DFT ANALYSIS; SPECTRA;

D O I：

10.1016/j.molstruc.2014.01.010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

5-Propyl-4-amino-1,2,4-triazole Schiff base was characterized by FT-IR, H-1 NMR and X-ray single crystal diffraction techniques. The compound crystallizes in the triclinic space group p-1 with z = 2. The molecular geometry was optimized using density functional theory (DFT/B3LYP) and hartree fock (HF) methods with the 6-311G+(d,p) and 6-311G basis set in ground state. From the optimized geometry of the molecule, vibrational frequencies, HOMO-LUMO and natural bond orbital (NBO) were calculated with B3LYP/6-311G+(d,p) level. In addition, gauge independent atomic orbital (GIAO) H-1 NMR chemical shift values was calculated at B3LYP/6-311G+(d,p) and HF/6-311G+(d,p) level. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：13 / 20

页数：8

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