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	Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study
	MUHAMMAD Naeem Ahmed ; IFZAN Arshad ; WANG Bo ; SHAHID Hameed ; BILAL Ahmad Khan ; KHAWAJA Ansar Yasin ; MUHAMMAD Moazzam Naseer ; MUHAMMAD Naeem Ahmed ; IFZAN Arshad ; WANG Bo ; SHAHID Hameed ; BILAL Ahmad Khan ; KHAWAJA Ansar Yasin ; MUHAMMAD Moazzam Naseer
	2016-03-30 ; 2016-03-30
关键词	synthesis 1 2 3-triazole crystal structure molecular packing optimization O626.26
其他题名	Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study
中文摘要	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.; 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.
语种	英语 ; 英语
内容类型	期刊论文
源URL	[http://ir.lib.tsinghua.edu.cn/ir/item.do?handle=123456789/145952]
专题	清华大学
推荐引用方式 GB/T 7714	MUHAMMAD Naeem Ahmed,IFZAN Arshad,WANG Bo,et al. Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study[J],2016, 2016.
APA	MUHAMMAD Naeem Ahmed.,IFZAN Arshad.,WANG Bo.,SHAHID Hameed.,BILAL Ahmad Khan.,...&MUHAMMAD Moazzam Naseer.(2016).Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study..
MLA	MUHAMMAD Naeem Ahmed,et al."Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study".(2016).

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