The Spectroscopic and Electronic Properties of Dimethylpyrazole and Its Derivatives Using the Experimental and Computational Methods

作     者：Adebayo A Adeniyi Peter A Ajibade 

作者机构：Department of ChemistryUniversity of Fort HarePrivate Bag X1314 Alice 5700South Africa 

出 版 物：《光谱学与光谱分析》 (Spectroscopy and Spectral Analysis)

年 卷 期：2014年第34卷第9期

页      面：2305-2319页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：financial support of Govan Mbeki Research and Development Centre University of Fort Hare South Africa 

主　　题：Hyperpolarizabilities Raman spectra IR 1 H-NMR 13 C-NMR Isotropic shielding 

摘      要：In this paper the spectroscopic and the geometric properties of four ligands with pyrazole unit are studied at both experimental and computational *** computational results are perfectly in good agreement with the experimental results especially in terms of the IR,1 H-NMR and 13 C-NMR *** spectroscopic features as well as the computed properties help to establish the successful synthesis of ligands bdmpzm and *** theoretical and the experimental IR and Raman significantly help in distinguishing the four *** results show that the Raman spectral is better applicable in characterising the CH3deformation,the C-H,CNN and CCNNout of the ligands but vibrations like N-H in dmpz and O-H,CO in bdmpza are observed to be Raman inactive.A significant variations are observed among the two available*N atoms characterising the bidentate features of bdmpzm,bdmpza and bdcpzm which indicates a possible different affinities for metal *** the result suggest that bdmpza will be the best starting material for NLO application than other while bdcpzm is predicted to have potential of been a poor coordinating *** computed variations in the properties of*N atoms that are the characteristic features of their power of coordination can be of immense help since these type of ligands have a wide application in transition metal coordination.