Two-dimensional IR spectroscopy reveals a hidden Fermi resonance band in the azido stretch spectrum of β-azidoalanine

2020 ◽  
Vol 22 (34) ◽  
pp. 19223-19229
Author(s):  
Jun Young Park ◽  
Hyeok-Jun Kwon ◽  
Saptarsi Mondal ◽  
Hogyu Han ◽  
Kyungwon Kwak ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Ir Spectrum ◽  
Resonance Peak ◽  
Cross Peak ◽  
Fermi Resonance ◽  
Two Dimensional ◽  
2D Ir ◽  
Resonance Band

The 2D-IR spectrum of Ala-N3 shows cross-peak, but cannot be identified clearly. The 1D slice spectra obtained from 2D-IR spectrum reveals the presence of hidden Fermi resonance peak.

scholarly journals RAPID INVESTIGATION OF THE METABOLITE CONTENT IN HIBISCUS SABDARIFFA var. UKMR-2 CULTIVATED UNDER THE INFLUENCE OF ELEVATED CO2 USING TRI-STEP FT-IR SPECTROSCOPY

2020 ◽  
Vol 83 (1) ◽  
pp. 75-83
Author(s):  
Siti Aishah Mohd Ali ◽  
Jalifah Latip
Keyword(s):  
Ir Spectroscopy ◽  
Elevated Co2 ◽  
Ir Spectrum ◽  
Food Authentication ◽  
2D Ir ◽  
Correlation Spectrum ◽  
Ft Ir ◽  
Metabolite Content ◽  
Co2 Treatment ◽  
Ft Ir Spectroscopy

Rapid methods based on untargeted analysis technique such as Fourier Transform Infrared (FT-IR) spectroscopy can provide much faster and easier solution for food authentication. However, studies on the metabolite content in UKMR-2 calyces using FT-IR spectroscopy has not been reported yet in any previous studies. Thus, the present study was performed to analyze the differences in metabolite content in UKMR-2 calyces under the influences of different [CO2] treatment by applying tri-step infrared based fingerprinting. The UKMR-2 plant cultivation was exposed to ambient [CO2] (400 µmol/mol) and elevated [CO2] (800 µmol/mol) treatment. The UKMR-2 calyx extracts were analysed by conventional infrared (1D-IR), second derivative infrared (SD-IR) and two-dimensional correlation infrared (2D-IR) spectroscopy. The 1D-IR spectrum results revealed a similar absorption spectrum in the range of 1900 - 650 cm-1, which suggest similar major metabolites content present in both extracts. For SD-IR spectrum, both treatments clearly showed have more peaks with different shape, position and intensity in the range of 1650 - 1450 cm-1 and 1200 - 950 cm-1, which is likely to have different flavonoid and carbohydrate content in UKMR-2 calyces. The 2D-IR synchronous correlation spectrum in the range of 1000 – 650 cm-1 clearly distinguished the metabolite content in the UKMR-2 calyx extract from different [CO2] treatment. Therefore, this tri-step infrared based fingerprinting has the potential as one of the effective methods to discriminate extract samples with similar infrared fingerprint features and indicate that the metabolite content in UKMR-2 calyces were influenced by different [CO2] treatments.

scholarly journals A salt-bridge structure in solution revealed by 2D-IR spectroscopy

2014 ◽  
Vol 16 (30) ◽  
pp. 15784-15786 ◽  
Author(s):  
Adriana Huerta-Viga ◽  
Sérgio R. Domingos ◽  
Saeed Amirjalayer ◽  
Sander Woutersen
Keyword(s):  
Ir Spectroscopy ◽  
Spatial Structure ◽  
Ir Spectrum ◽  
Salt Bridge ◽  
Bridge Structure ◽  
2D Ir ◽  
Structure In Solution

We determine the spatial structure of a guanidinium:acetate salt bridge in solution from cross peaks in its 2D-IR spectrum.

Quantitative Two-Dimensional Infrared (2D IR) Spectroscopy: Theoretical Development for General and Specific Cases

1995 ◽  
Vol 49 (9) ◽  
pp. 1243-1253 ◽  
Author(s):  
Sanong Ekgasit ◽  
Hatsuo Ishida
Keyword(s):  
Ir Spectroscopy ◽  
Chemical Species ◽  
Quantitative Relationship ◽  
Theoretical Development ◽  
Spectroscopic Techniques ◽  
Two Dimensional ◽  
2D Ir ◽  
Correlation Strength ◽  
The Relationship ◽  
Spectral Intensities

A quantitative two-dimensional correlation analysis for various spectroscopic techniques is introduced. Normalization of the spectral intensities enables two-dimensional infrared (2D IR) spectroscopy to be used for quantitative purposes. As a result of the normalization, the correlation strengths are characterized by the dynamic parameters of the correlated spectral intensities. Relationships between the chemical species associated with peak positions in 2D IR spectra are characterized by both the magnitude and the sign of the correlation strength. The magnitude describes the degree of harmonization, while the sign shows the relationship between the dynamic behaviors of the correlated spectral intensities. The phase spectrum, which indicates the quantitative relationship among the dynamic behavior of the spectral intensities, is also introduced.

Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics

2017 ◽  
Vol 19 (20) ◽  
pp. 12868-12875 ◽  
Author(s):  
Vivek K. Yadav ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Two Dimensional ◽  
2D Ir ◽  
Vibrational Bands

Two-dimensional infrared (2D IR) spectroscopy of amide 1 vibrational bands provides a valuable probe of proteins as well as molecules such as N-methylacetamide (NMA), which present peptide-like H-bonding possibilities to a solvent.

Distinction of four Dalbergia species by FTIR, 2nd derivative IR, and 2D-IR spectroscopy of their ethanol-benzene extractives

Holzforschung ◽  
2016 ◽  
Vol 70 (6) ◽  
pp. 503-510 ◽  
Author(s):  
Shen-Nan Wang ◽  
Fang-Da Zhang ◽  
An-Min Huang ◽  
Qun Zhou
Keyword(s):  
Ir Spectroscopy ◽  
Common Species ◽  
Gas Chromatography Mass Spectrometry ◽  
Spectroscopic Methods ◽  
Two Dimensional ◽  
2D Ir ◽  
East And Southeast Asia ◽  
Reliable Differentiation ◽  
Spectral Ranges ◽  
Ir Spectroscopic

Abstract Four common species of Dalbergia genus (D. bariensis, D. oliveri, D. cochinchinensis, and D. retusa), which are traded as “Rosewood” or “Hongmu” commonly throughout East and Southeast Asia, were extracted with ethanol-benzene and the extractives were analyzed by means of three IR spectroscopic methods aiming at their chemotaxonomic differentiation. Conventional FTIR and 2nd derivative IR (SD-IR) showed defined spectral ranges, where the differences are pronounced. Two-dimensional correlation infrared (2D-IR) spectroscopy revealed significant auto-peaks suitable for reliable differentiation of the four Dalbergia species. The gas chromatography-mass spectrometry (GC-MS) evaluation of the extractives was also useful. It can be concluded that the analysis of the extractives is the best chemotaxonomic approach for identification of anatomically similar wood species.

Recent Developments in Two-Dimensional Infrared (2D IR) Correlation Spectroscopy

1993 ◽  
Vol 47 (9) ◽  
pp. 1317-1323 ◽  
Author(s):  
I. Noda ◽  
A. E. Dowrey ◽  
C. Marcott
Keyword(s):  
Ir Spectroscopy ◽  
Ir Spectra ◽  
Correlation Method ◽  
External Perturbation ◽  
Correlation Spectroscopy ◽  
Two Dimensional ◽  
2D Ir ◽  
Different Types ◽  
Recent Developments ◽  
Arbitrary Time Dependence

Recent developments in two-dimensional infrared (2D IR) correlation spectroscopy are reviewed. Since the initial introduction of the basic concept seven years ago, the field of 2D IR spectroscopy has evolved considerably. The method for generating 2D IR spectra from perturbation-induced time-dependent fluctuations of IR intensities and the properties of such 2D spectra are summarized first. Applications of 2D IR spectroscopy are then surveyed, and improvements in the instrumentation are reviewed. Different types of external perturbation schemes capable of inducing dynamic fluctuations of IR spectra are listed. Finally, a new 2D correlation method for dynamic spectral data with arbitrary time-dependence is discussed.

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