Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study

被引：1

作者：

MUHAMMAD Naeem Ahmed ^{[1
]}

IFZAN Arshad ^{[2
]}

WANG Bo ^{[3
]}

SHAHID Hameed ^{[2
]}

BILAL Ahmad Khan ^{[1
]}

KHAWAJA Ansar Yasin ^{[1
]}

MUHAMMAD Moazzam Naseer ^{[2
]}

机构：

[1] Department of Chemistry, The University of Azad Jammu and Kashmir, Muzaffarabad , Pakistan

[2] Department of Chemistry, Quaid-i-Azam University, Islamabad , Pakistan

[3] Department of Chemistry, Tsinghua University

来源：

结构化学 | 2014年 / 33卷 / 12期

关键词：

synthesis; 1; 2; 3-triazole; crystal structure; molecular packing; optimization;

D O I：

10.14102/j.cnki.0254-5861.2011-0266

中图分类号：

O626.26 [三氮杂茂（三唑）];

学科分类号：

070303 ; 081704 ;

摘要：

One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values.

引用

页码：1749 / 1756

页数：8

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