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5-苄基-4-(3,4-二甲氧基苯乙基)-2H-1,2,4-三唑-3(4H)-酮的实验和 DFT 计算研究。

Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one.

机构信息

Department of Physics, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey.

出版信息

J Mol Model. 2010 Mar;16(3):447-57. doi: 10.1007/s00894-009-0559-1. Epub 2009 Jul 22.

DOI:10.1007/s00894-009-0559-1
PMID:19629547
Abstract

The triazole compound, 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one, has been synthesized and characterized by (1)H-NMR, (13)C-NMR, IR, and X-ray single-crystal determination. The compound crystallizes in the monoclinic space group P2(1) with a = 11.8844(3) A, b = 17.5087(4) A, c = 17.3648(6) A, beta = 99.990(2) and Z = 8. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) (1)H- and (13)C-NMR chemical shift values of the title compound in the ground state have been calculated using the density functional method (B3LYP) with 6-31G(d,p) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structure and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental ones. Besides, molecular electrostatic potential (MEP), natural bond orbital (NBO), and frontier molecular orbitals (FMO) analysis of the title compound were performed by the B3LYP/6-31G(d,p) method.

摘要

三唑化合物 5-苄基-4-(3,4-二甲氧基苯乙基)-2H-1,2,4-三唑-3(4H)-酮已通过（1）H-NMR、（13）C-NMR、IR 和 X 射线单晶确定进行了合成和表征。该化合物在单斜空间群 P2(1)中结晶，晶胞参数分别为 a = 11.8844(3)A、b = 17.5087(4)A、c = 17.3648(6)A、β = 99.990(2)和 Z = 8。除了来自 X 射线实验的分子几何形状外，标题化合物在基态下的分子几何形状、振动频率和包括原子轨道（GIAO）（1）H 和（13）C-NMR 化学位移值也使用密度泛函方法（B3LYP）和 6-31G(d,p)基组进行了计算。计算结果表明，优化的几何形状可以很好地再现晶体结构，理论振动频率和化学位移值与实验值吻合较好。此外，还通过 B3LYP/6-31G(d,p)方法对标题化合物的分子静电势（MEP）、自然键轨道（NBO）和前沿分子轨道（FMO）进行了分析。

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