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基于密度泛函理论和从头算Hartree-Fock计算的2,6-二苯乙烯基吡啶的分子结构、红外光谱和核磁共振光谱

Molecular structure, IR and NMR spectra of 2,6 distyrylpyridine by density functional theory and ab initio Hartree-Fock calculations.

作者信息

Atalay Y, Başoğlu A, Avci D

机构信息

Sakarya Universitesi, Esentepe Kampüsü, Fen-Edebiyat Fakültesi Fizik Bölümü, Sakarya 54140, Turkey.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Feb;69(2):460-6. doi: 10.1016/j.saa.2007.04.022. Epub 2007 Apr 27.

DOI:10.1016/j.saa.2007.04.022
PMID:17540615
Abstract

Vibrational frequencies and gauge including atomic orbital (GIAO) 13C NMR and 1H NMR chemical shift values of 2,6 distyrylpyridine (C21H17N) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of 2,6 distyrylpyridine (C21H17N). The title compound has C2v point group, thus providing useful support in the interpretation of experimental IR data. In addition, obtained results were related to the linear correlation plot of experimental 13C NMR, 1H NMR chemical shifts values and IR data.

摘要

利用Hartree-Fock（HF）方法和密度泛函理论（B3LYP），在6-31G(d)基组下计算了2,6-二苯乙烯基吡啶（C21H17N）基态的振动频率以及含规范原子轨道（GIAO）的13C NMR和1H NMR化学位移值。这些方法被提议作为用于2,6-二苯乙烯基吡啶（C21H17N）结构表征的工具。标题化合物具有C2v点群，从而为实验红外数据的解释提供了有用的支持。此外，将所得结果与实验13C NMR、1H NMR化学位移值和红外数据的线性相关图进行了关联。

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