Molecular structure and vibrational spectra of free and coordinated 3-bromoquinoline: Unexpected intramolecular CH鈰疧 interactions

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• 作者：Saied M. Soliman ; ^{Saied1soliman@yahoo.com}
• 关键词：DFT ; HF ; Silver ; 3-Bromoquinoline ; Intramolecular H-bond
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：13 June, 2012
• 卷：1017
• 期：Complete
• 页码：135-142
• 文件大小：890 K

摘要

Combined experimental and theoretical vibrational spectra of 3-bromoquinoline (3BrQ) and its silver(I) nitrato complex [Ag(3BrQ)₂NO₃] have been reported. The geometry of the free and Coordinated 3BrQ molecules; [Ag(3BrQ)₂NO₃] were optimized using HF and DFT/B3LYP methods using 6-31G(d,p) basis set for all atoms except for silver atom where the LANL08 basis set is used. The calculated molecular geometry of the Silver(I) complex predicted a distorted tetrahedral arrangement around the silver atom where the Ag(I) is coordinated to two 3BrQ ligands and one bidentate nitrate through two oxygen atoms. Also the calculations predicted the presence of intramolecular CH鈰疧 interactions between the oxygen of the nitrate and the neighboring hydrogen atoms of the coordinated 3BrQ which is confirmed by the analysis of the C-H stretching vibrations using total energy distribution (TED%).