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

共 50 条

[21] FT-IR/Raman surface/interfacial spectroscopy of polymric films.
Urban, MW
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U94 - U94
[22] RECENT DEVELOPMENTS OF FT-IR AND RAMAN-SPECTROSCOPY IN COORDINATION CHEMISTRY
MINK, J
PAPAI, I
GAL, M
GOGGIN, PL
PURE AND APPLIED CHEMISTRY, 1989, 61 (05) : 973 - 978
[23] Investigation of cyclodextrin inclusion compounds using FT-IR and Raman spectroscopy
Lamcharfi, E
Kunesch, G
Meyer, C
Robert, B
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1995, 51 (11): : 1861 - 1870
[24] Challenges for clinical implementation of Raman and FT-IR spectroscopy as a diagnostic tool
Carvalho, L. F. C. S.
PHOTODIAGNOSIS AND PHOTODYNAMIC THERAPY, 2020, 32
[25] ADRIAMYCIN-DNA INTERACTIONS AS STUDIED BY RAMAN AND FT-IR SPECTROSCOPY
MANFAIT, M
JEANNESSON, P
THEOPHANIDES, T
STUDIA BIOPHYSICA, 1984, 104 (1-3): : 131 - 132
[26] FT-IR and FT-RAMAN investigations of nicotinaldehyde
Jose, SP
Mohan, S
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2006, 64 (01) : 205 - 209
[27] Analysis of a Brazilian baroque sculpture using Raman spectroscopy and FT-IR
Freitas, Renato P.
Ribeiro, Iohanna M.
Calza, Cristiane
Oliveira, Ana L.
Felix, Valter S.
Ferreira, Douglas S.
Pimenta, Andre R.
Pereira, Ronaldo V.
Pereira, Marcelo O.
Lopes, Ricardo T.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2016, 154 : 67 - 71
[28] CATALYTIC-HYDROGENATION OF 5-METHYLFURFURAL
STONKUS, VV
YUSKOVETS, ZG
SHYMANSKAJA, MV
KHIMIYA GETEROTSIKLICHESKIKH SOEDINENII, 1990, (11): : 1460 - 1464
[29] DFT, FT-Raman and FT-IR investigations of 5-methoxysalicylic acid
Gunes, Esma
Parlak, Cemal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) : 504 - 512
[30] Detection of Metanil Yellow Contamination in Turmeric using FT-Raman and FT-IR Spectroscopy
Dhakal, Sagar
Chao, Kuanglin
Qin, Jianwei
Kim, Moon
Schmidt, Walter
Chan, Dian
SENSING FOR AGRICULTURE AND FOOD QUALITY AND SAFETY VIII, 2016, 9864

← 1 2 3 4 5 →