Structural analysis of bioinspired nano materials with synchrotron far IR spectroscopy

2016 ◽  
Vol 18 (16) ◽  
pp. 11467-11473 ◽  
Author(s):  
Rania S. Seoudi ◽  
Annette Dowd ◽  
Brian J. Smith ◽  
Adam Mechler
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Structural Analysis ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Far Infrared ◽  
Nano Materials ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
The Core

Synchrotron far-infrared spectroscopy was used in conjunction with density functional theory vibrational analysis to ascertain the core structure of self-assembled fibrous superstructures formed by unnatural β3-tripeptides.

The structures of cationic gold clusters probed by far-infrared spectroscopy

2020 ◽  
Vol 22 (20) ◽  
pp. 11572-11577 ◽  
Author(s):  
Piero Ferrari ◽  
Gao-Lei Hou ◽  
Olga V. Lushchikova ◽  
Florent Calvo ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Gold Clusters ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Cationic Gold

Far-infrared multiple photon dissociation spectroscopy is used in combination with density functional theory calculations to determine the structures of isolated Aun+ (n ≤ 9) clusters.

scholarly journals Using synergy of experimental and computational techniques to solve monomer–trimer dilemma

2014 ◽  
Vol 30 (S1) ◽  
pp. S36-S40 ◽  
Author(s):  
Dubravka Šišak Jung ◽  
Tomica Hrenar ◽  
Ozren Jović ◽  
Petra Kalinovičić ◽  
Ines Primožič
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Structural Analysis ◽  
Powder Diffraction ◽  
Density Functional ◽  
Stochastic Search ◽  
Computational Techniques ◽  
Commercial Sample ◽  
Functional Theory ◽  
X Ray

An example of commercially available product, 2-(methylideneamino)acetonitrile (MAAN). This paper will address problems in discerning monomer–polymer ambiguity in organic compounds. Reliable three-step analysis of organic polymers will be proposed using the synergy of computational [density functional theory (DFT)] and experimental [infrared spectroscopy (IR); X-ray powder diffraction (XRPD)] techniques. First, possible conformations of monomeric and trimeric MAAN were calculated using stochastic search and DFT. Second, identification of the commercial sample was performed by comparing the measured IR spectrum with those calculated for monomer and trimer. Third, the examination of sample purity and structural analysis were carried out using XRPD data.

The triplet state of a platinum acetylide chromophore examined by time-resolved infrared spectroscopy and density functional theory

2004 ◽  
Vol 400 (1-3) ◽  
pp. 239-244 ◽  
Author(s):  
Thomas M. Cooper ◽  
Jean-Philippe Blaudeau ◽  
Benjamin C. Hall ◽  
Joy E. Rogers ◽  
Daniel G. McLean ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Triplet State ◽  
Density Functional ◽  
Functional Theory ◽  
Time Resolved ◽  
Time Resolved Infrared Spectroscopy
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