FT-IR and Raman Spectroscopy and Computation of 5-Methylfurfural

被引：4

作者：

Erdogdu, Y. ^{[1
]}

Sertbakan, T. R. ^{[2
]}

Gulluoglu, M. T. ^{[3
]}

Yurdakul, S. ^{[1
]}

Guvenir, A. ^{[2
]}

机构：

[1] Gazi Univ, Fac Sci, Dept Phys, Ankara, Turkey

[2] Ahi Evran Univ, Fac Art & Sci, Dept Phys, Kirsehir, Turkey

[3] Harran Univ, Sanliurfa, Turkey

来源：

JOURNAL OF APPLIED SPECTROSCOPY | 2018年 / 85卷 / 03期

关键词：

5-methylfurfural; DFT/B3LYP; MP2; FT-IR and FT-Raman spectra; DENSITY-FUNCTIONAL THERMOCHEMISTRY; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; BIOMASS; DEHYDRATION; FREQUENCIES; BIOFUELS; EXCHANGE; FURAN; ACID;

D O I：

10.1007/s10812-018-0682-9

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

5-Methylfurfural (5MF) was studied by vibrational (IR and Raman) spectroscopy and computational methods (DFT/B3LYP&MP2). FT-IR and FT-Raman spectra in KBr (at room temperature) were collected. The Gaussian 09 and Spartan 08 programs were used for conformational analysis and calculations of molecular structure, torsional barrier, and vibrational spectral data for the 5MF molecule. The obtained results were used in the analysis of experimental vibrational spectra of 5MF molecule.

引用

页码：517 / 525

页数：9

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