The infrared spectra of polycyclic aromatic hydrocarbons with CnHm side groups

被引：2

作者：

Bauschlicher, Charles W., Jr. ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

CHEMICAL PHYSICS | 2016年 / 465卷

关键词：

Polycyclic aromatic hydrocarbon; Infrared spectra; DFT; Choice of functional; EMISSION FEATURES; SPECTROSCOPY; MOLECULES; GALAXIES; CARBON; APPROXIMATION; NANOPARTICLES; FREQUENCIES; CARRIERS; ENERGY;

D O I：

10.1016/j.chemphys.2015.12.001

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：

The infrared spectra of C54H18 and C96H24 with CH2, CH3, C2H3, C3H4, C3H5, C4H5, C5H6, C5H7, and C6H7 side groups have been studied using the B3LYP/4-31G approach. The spectra of the neutral species look very much like the superposition of the spectra of the parent and side group. The small perturbations in the spectra increase with the size of the side group. The spectra of cations show a similar trend of increasing perturbations in the parent spectra with number and size of the side group. However, for the cations, the change in the spectra become significant for the largest side groups considered. Published by Elsevier B.V.

引用

页码：17 / 27

页数：11

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