An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

被引：30

作者：

Kurt, Mustafa ^{[1
]}

机构：

[1] Ahi Evran Univ Fen Edebiyat, Fak Fiz Bolumu, TR-40100 Kirsehir Turkiye, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2008年 / 874卷 / 1-3期

关键词：

pentafluorophenylboronic acid (=pfpba); IR and Raman spectra; density functional theory; ab initio calculations; molecular structure;

D O I：

10.1016/j.molstruc.2007.03.050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, the Fourier transform Raman and Fourier transform infrared spectra of pentafluorophenylboronic acid (= pfpa) were recorded in the solid phase. The structural and spectroscopic analysis of the pentafluorophenylboronic acid were made by using ab initio and density functional harmonic and anharmonic calculations. Geometric parameters, Infrared and Raman spectra were compared with single crystal X-ray diffraction data of the molecule. Previous proposed structure for the pfpba derived from the infrared spectra are consistent with the X-ray diffraction data and theoretical calculations. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：159 / 169

页数：11

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