We report experimental spectra in the mid-infrared (IR) and near-IR for a series of dibenzoacenes isolated in Ar matrices. The experiments are supported by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations with both vibrational and electronic transitions studied. For the neutrals, we find good agreement between the experimental and B3LYP and BP86 results for all speci...

First results are presented obtained with an experimental setup developed to record IR spectra of rotationally state-selected ions. The method we use is a state-selective version of a method developed by Schlemmer et al. [Int. J. Mass Spectrom. 185, 589 (1999); J. Chem. Phys. 117, 2068 (2002)] to record IR spectra of ions. Ions are produced in specific rotational levels using mass-analyzed-thre...

The importance of tracking outbreaks of foodborne illness and the emergence of new virulent subtypes of foodborne pathogens have created the need for rapid and reliable sub-typing methods for Escherichia coli O157:H7. Fourier transform infrared (FT-IR) spectroscopy coupled with multivariate statistical analyses was used for sub-typing 30 strains of E. coli O157:H7 that had previously been typed...

Fourier transform infrared (FT-IR) spectroscopy and chemometric techniques were used to discriminate five closely related Salmonella enterica serotype Enteritidis phage types, phage type 1 (PT1), PT1b, PT4b, PT6, and PT6a. Intact cells and outer membrane protein (OMP) extracts from bacterial cell membranes were subjected to FT-IR analysis in transmittance mode. Spectra were collected over a wav...

In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal-organic framework MIL-53(Al). Static density functional theory (DFT) simulations are performed, allowing for the identification of all IR-active modes, which is unprecedented in the low-frequency region. A unique vibrational fingerprint is revealed, resulting f...

Structures in Eukaryotic Cells with Atomic Force Microscopy Infrared Spectroscopy. Luca Quaroni,* Katarzyna Pogoda, Joanna-Wiltowska Zuber, Wojciech Kwiatek Department of Experimental Physics of Complex Systems, Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342, Kraków, Poland Abstract Atomic Force Microscopy – Infrared (AFM-IR) spectroscopy allows spectroscopic studies in the ...

Absorption spectra of infra-red (IR) radiation of the disperse water medium absorbing the most important greenhouse gases: 2 CO , O N2 , 4 CH , 2 2H C , 6 2H C have been calculated by the molecular dynamics method. Loss of the absorbing ability at the formation of clusters due to a reduction of the number of centers interacting with IR radiation, results in an anti-greenhouse effect. Absorption...

State Key Laboratory of Coordination Chem Engineering, Nanjing University, Nanjing 2 edu.cn Key Laboratory of Mesoscopic Chemistry of Engineering, Nanjing University, Nanjing 21 † Electronic supplementary information ( syntheses, quantum chemical calculatio spectra, XRD patterns, ATR IR spectra, di spectra, photograph of the emission 1415320–1415323. For ESI and crystallog format see DOI: 10.10...

1607 OH/IR stars associated with IRAS sources are assembled and the IRAS LRS spectra of 980 OH/IR stars are examined in this paper. The nature of the circumstellar dust for these sources is classiied. The distributions of these subgroups of OH/IR stars in the IRAS color{color diagram and the period{color diagram are interpreted with their evolutionary status. The Galactic and the velocity distr...

The experimental mid- and far-IR spectra of six conformers of phenylalanine in the gas phase are presented. The experimental spectra are compared to spectra calculated at the B3LYP and at the MP2 level. The differences between B3LYP and MP2 IR spectra are found to be small. The agreement between experiment and theory is generally found to be very good, however strong discrepancies exist when -N...