Structural and Vibrational Properties of lodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study

被引：7

作者：

Palmer, Michael H. ^{[1
]}

Biczysko, Malgorzata ^{[2
]}

Peterson, Kirk A. ^{[3
]}

Stapleton, Christopher S. ^{[4
]}

Wells, Simon P. ^{[4
]}

机构：

[1] Univ Edinburgh, Sch Chem, Joseph Black Bldg,David Brewster Rd, Edinburgh EH9 3FJ, Midlothian, Scotland

[2] Shanghai Univ, Coll Sci, Int Ctr Quantum & Mol Struct, 99 Shangda Rd, Shanghai 200444, Peoples R China

[3] Washington State Univ, Dept Chem, Pullman, WA 99164 USA

[4] Bruker UK, Banner Lane, Coventry CV4 9GH, W Midlands, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 121卷 / 41期

基金：

中国国家自然科学基金;

关键词：

BASIS-SETS; DIPOLE-MOMENTS; HARTREE-FOCK; ALGORITHM; MOLECULES; ACCURACY; C6F5CL; IR;

D O I：

10.1021/acs.jpca.7b08399

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：

A combined study of the vibrational spectroscopy of iodopentafluoroberizene by new Raman and Fourier transform infrared (FTIR) spectroscopies, over the spectral range 300 to 3200 cm(-1) (Raman) and SO to 3400 cm(-1) (FTIR), with a state-of-the-art theoretical investigation is reported. This has enabled reliable identification of numerous fundamental, overtone, and combination band transitions in unprecedented detail. The theoretical analysis, beyond the double-harmonic approximation, is based on generalized second-order vibrational perturbation theory (GVPT2) with a hybrid coupled cluster/density functional theory (CC/DFT) approach. Anharmonic contributions to structural parrneters, rotational constants, vibrational frequencies, and spectral intensities are incorporated. The procedures, of general applicability, enable rigorous comparison of theoretical methods with experimental results in vibrational spectroscopy.

引用

页码：7917 / 7924

页数：8

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