期刊论文

Jin, R. Y.

英文

Journal of Molecular Structure

0022-2860

2014

1062

1

13-20

10.1016/j.molstruc.2014.01.010

From the Table 2, the bond lengths of 1.283 Å in title compound between atoms N(4) and C(6) is similar to those observed in other Schiff bases [21], indicating it is double bonds. The S(1)C(5) bond length of 1.681 Å is intermediate between SC(1.43 Å) and SC (1.82 Å) may be due to the conjugation effects of 1,2,4-triazole in the molecules. The bond length of C(11)O(1) 1.357 Å is shorter than bond length of C(14) O(1) 1.419 Å because C(11) is the carbon in the benzene ring. From the molecular

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5-Propyl-4-amino-1,2,4-triazole Schiff base was characterized by FT-IR, 1H 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) 1H NMR chemical shi...