Experimental IR Meets Multilinguality, Multimodality, and Interaction

2017 ◽  
Keyword(s):  
Experimental Ir

scholarly journals Infrared radiation from hot cones on cool conifers attracts seed-feeding insects

2008 ◽  
Vol 276 (1657) ◽  
pp. 649-655 ◽  
Author(s):  
Stephen Takács ◽  
Hannah Bottomley ◽  
Iisak Andreller ◽  
Tracy Zaradnik ◽  
Joseph Schwarz ◽  
...  
Keyword(s):  
Long Range ◽  
Infrared Radiation ◽  
Host Finding ◽  
Mast Seeding ◽  
Experimental Ir ◽  
Ir Radiation ◽  
Leptoglossus Occidentalis ◽  
Conifer Seed

Foraging animals use diverse cues to locate resources. Common foraging cues have visual, auditory, olfactory, tactile or gustatory characteristics. Here, we show a foraging herbivore using infrared (IR) radiation from living plants as a host-finding cue. We present data revealing that (i) conifer cones are warmer and emit more near-, mid- and long-range IR radiation than needles, (ii) cone-feeding western conifer seed bugs, Leptoglossus occidentalis (Hemiptera: Coreidae), possess IR receptive organs and orient towards experimental IR cues, and (iii) occlusion of the insects' IR receptors impairs IR perception. The conifers' cost of attracting cone-feeding insects may be offset by occasional mast seeding resulting in cone crops too large to be effectively exploited by herbivores.

Resolution Enhancement of Composite Spectra with Fractal Noise in Derivative Spectrometry

2000 ◽  
Vol 54 (5) ◽  
pp. 721-730 ◽  
Author(s):  
S. S. Kharintsev ◽  
D. I. Kamalova ◽  
M. Kh. Salakhov
Keyword(s):  
A Priori ◽  
Resolution Enhancement ◽  
Numerical Differentiation ◽  
A Priori Information ◽  
Experimental Ir ◽  
Composite Spectra ◽  
Self Similar ◽  
Priori Information ◽  
Fractal Noise ◽  
Derivative Spectrometry

The problem of improving the resolution of composite spectra with statistically self-similar (fractal) noise is considered within the framework of derivative spectrometry. An algorithm of the numerical differentiation of an arbitrary (including fractional) order of spectra is produced by the statistical regularization method taking into account a priori information on statistical properties of the fractal noise. Fractal noise is analyzed in terms of the statistical Hurst method. The efficiency and expedience of this algorithm are exemplified by treating simulated and experimental IR spectra.

scholarly journals Experimental and theoretical study of Aspartic acid

2019 ◽  
Keyword(s):  
Aspartic Acid ◽  
Single Molecule ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Experimental Ir ◽  
Vibrational Bands ◽  
Computational Research ◽  
Ir And Raman ◽  
Dielectric Environment

The aim of this research is to detect zwittterionic structure of the aspartic acid and confirm the experimental spectra with quantum chemical calculations. The experimental IR and Raman spectra of aspartic acid powder show no vibrational bands of OH and NH stretching in expected spectral region. We assume that zwitterionic structure of aspartic acid is responsible for lowering the frequencies of these vibrations. An extensive experimental and computational research supports this assumption. Our DFT calculation strongly suggests the need for the dielectric environment in order to stabilize the zwitterionic structure of a single molecule. The network of intermolecular hydrogen bonding between aspartic acid molecules provides this dielectric environment. The DFT quantum mechanical calculations corroborate this assumption by optimizing a four-member group of molecules, which also gives an explanation of broad IR spectrum lines.

Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates

2007 ◽  
Vol 834-836 ◽  
pp. 389-398 ◽  
Author(s):  
R. Świsłocka ◽  
M. Samsonowicz ◽  
E. Regulska ◽  
W. Lewandowski
Keyword(s):  
Electronic Structure ◽  
Nmr Spectra ◽  
Experimental Ir

The origin of 1560 cm−1 band in experimental IR spectra of water adsorbed on TiO2 surface: Ab initio assessment

2016 ◽  
Vol 662 ◽  
pp. 97-101 ◽  
Author(s):  
Ruslan Kevorkyants ◽  
Aida V. Rudakova ◽  
Yuri V. Chizhov ◽  
Kirill M. Bulanin
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Tio2 Surface ◽  
Experimental Ir

Trifluoromethylated Compounds with SiNN and SiON Backbone, and the Crystal Structures of Trimethyl- and Trichloro(trifluoromethyl)silane

2009 ◽  
Vol 64 (1) ◽  
pp. 83-92 ◽  
Author(s):  
Markus Woski ◽  
Norbert W. Mitzel
Keyword(s):  
Gas Phase ◽  
Solution Nmr ◽  
X Ray Diffraction ◽  
Experimental Ir ◽  
In Situ Techniques ◽  
Quantum Chemical Methods ◽  
Conformational Preferences ◽  
Donor Acceptor ◽  
Solid State Structures

The reaction of (F3C)Cl2SiCl3 with the lithiated hydrazine LiN(Me)NMe2 gives the compound (F3C)Cl2SiN(Me)NMe2 (1) and in traces Cl3SiN(Me)NMe2 (2). The reactions with LiN(SiMe3)NMe2 and LiONMe2 give (F3C)Cl2SiN(SiMe3)NMe2 (4) and (F3C)Cl2SiONMe2 (5), respectively. The compounds were characterised by multinuclear solution NMR, gas-phase IR spectroscopy and mass spectrometry. Information about conformational preferences of 1 and 4 can be extracted by comparing experimental IR spectra with those calculated by quantum chemical methods (B3LYP/6-311G**). The former show the gas phase of the β -donor-acceptor silanes 1 and 4 to be dominated by the anti conformations, while the calculations show a preference for the gauche conformers. The crystal structure of Cl3SiN(Me)NMe2 (2) has been determined. The solid-state structures of the Ruppert reagent F3C-SiMe3 (1) and its chlorine analogue F3C-SiCl3 (2) have also been determined by X-ray diffraction of single crystals grown by in situ techniques.

scholarly journals Experimental (IR, Raman) and Computational Analysis of a Series of PtBr2Derivatives: Vibrational Coupling in the Coordinated Ethylene and Pt−Br Modes

2009 ◽  
Vol 113 (22) ◽  
pp. 6348-6355 ◽  
Author(s):  
Pavel A. Dub ◽  
Oleg A. Filippov ◽  
Natalia V. Belkova ◽  
Mireia Rodriguez-Zubiri ◽  
Rinaldo Poli
Keyword(s):  
Computational Analysis ◽  
Experimental Ir ◽  
Vibrational Coupling

DFT - experimental IR spectroscopy of lithiated single ion conducting perfluorinated sulfonated ionomers: Ion induced polarization band broadening

2017 ◽  
Vol 800 ◽  
pp. 176-183 ◽  
Author(s):  
Neili Loupe ◽  
Nilufar Nasirova ◽  
Jonathan Doan ◽  
Danielle Valdez ◽  
Maurizio Furlani ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Induced Polarization ◽  
Band Broadening ◽  
Experimental Ir ◽  
Ion Conducting

scholarly journals Vibrational Properties of Benzoxaboroles and Their Interactions with Candida albicans’ LeuRS

Symmetry ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1845
Author(s):  
Ewa Kaczorowska ◽  
Agnieszka Adamczyk-Woźniak ◽  
Grażyna Zofia Żukowska ◽  
Paulina Kostecka ◽  
Andrzej Sporzyński
Keyword(s):  
Candida Albicans ◽  
Adenosine Monophosphate ◽  
Binding Pocket ◽  
Docking Studies ◽  
Vibrational Properties ◽  
Biological Functions ◽  
Intermolecular Hydrogen Bonds ◽  
Experimental Ir ◽  
The Past ◽  
Ir And Raman

Benzoxaboroles have emerged over the past decade mainly due to their growing medicinal importance. Regarding the wide application of IR spectroscopy in the pharmaceutical industry, the vibrational properties of over a dozen of benzoxaboroles were described, based on results of DFT calculations as well as IR and Raman spectra measurements. Investigated series of compounds included the currently available antifungal drug (Tavaborole, AN2690) as well as its derivatives. An intense and well-isolated band corresponding to the B-OH group stretching vibrations was present in all experimental IR spectra in the range of 1446–1414 cm−1 and can be considered as characteristic for benzoxaboroles. The vibrational properties of benzoxaboroles are shown to be affected by the formation of intramolecular as well as intermolecular hydrogen bonds, which should also influence the interactions of benzoxaboroles with biomolecules and impact on their biological functions. Docking studies of the benzoxaboroles’ adenosine monophosphate (AMP) spiroboronates into the Candida albicans leucyl-RS synthetase binding pocket showed that the introduction of an amine substituent has a strong influence on their binding. The determined values of inhibition constants manifest high potential of some of the investigated molecules as possible inhibitors of that enzyme.

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