Conformational dependence of Raman frequencies and intensities in alkanes and polyethylene

被引：34

作者：

Koglin, E

Meier, RJ

机构：

[1] Forschungszentrum Julich, Inst Appl Phys Chem, D-52425 Julich, Germany

[2] DSM Res BV, NL-6160 MD Geleen, Netherlands

来源：

COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE | 1999年 / 9卷 / 3-4期

关键词：

infrared; Raman; PE; polymers; alkane; ab initio; intensities;

D O I：

10.1016/S1089-3156(99)00022-7

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Raman vibrational frequencies acid intensities of octane, dodecane and hexadecane conformers have been calculated using quantum mechanical ab initio methods. The results agree with various trends observed in the experimental spectra of alkanes, as well as several observations from the experimental Raman spectra of polyethylenes. The present data suggest that ab initio calculated Raman data on alkanes provide valuable information regarding the interpretation of polymer Raman spectra, in particular concerning issues where interpretation based on experimental verification is not possible. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：327 / 333

页数：7

共 23 条

[1]

Bower D.I, 1989, VIBRATIONAL SPECTROS

[2] QUANTUM-MECHANICAL OLIGOMER APPROACH FOR THE CALCULATION OF VIBRATIONAL-SPECTRA OF POLYMERS [J].