Vibrational Spectrum ofm-Benzyne:  A Matrix Isolation and Computational Study†

2002 ◽  
Vol 124 (44) ◽  
pp. 13072-13079 ◽  
Author(s):  
Wolfram Sander ◽  
Michael Exner ◽  
Michael Winkler ◽  
Andreas Balster ◽  
Angelica Hjerpe ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Computational Study ◽  
Matrix Isolation

scholarly journals A Matrix Isolation and Computational Study of Molecular Palladium Fluorides: Does PdF6 Exist?

2016 ◽  
Vol 55 (3) ◽  
pp. 1108-1123 ◽  
Author(s):  
Antony V. Wilson ◽  
Timothy Nguyen ◽  
Felix Brosi ◽  
Xuefeng Wang ◽  
Lester Andrews ◽  
...  
Keyword(s):  
Computational Study ◽  
Matrix Isolation

Evidence for Phosphorus Bonding in Phosphorus Trichloride–Methanol Adduct: A Matrix Isolation Infrared and ab Initio Computational Study

2015 ◽  
Vol 119 (14) ◽  
pp. 3440-3451 ◽  
Author(s):  
Prasad Ramesh Joshi ◽  
N. Ramanathan ◽  
K. Sundararajan ◽  
K. Sankaran
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Matrix Isolation ◽  
Phosphorus Trichloride

scholarly journals Matrix Isolation and Computational Study of the Photochemistry of 1,3,2,4-Benzodithiadiazine

2007 ◽  
Vol 111 (5) ◽  
pp. 817-824 ◽  
Author(s):  
Nina P. Gritsan ◽  
Elena A. Pritchina ◽  
Thomas Bally ◽  
Alexander Yu. Makarov ◽  
Andrey V. Zibarev
Keyword(s):  
Computational Study ◽  
Matrix Isolation

Hydrogen-bonded complexes of acetylene and acetonitrile: A matrix isolation infrared and computational study

2015 ◽  
Vol 1083 ◽  
pp. 364-373 ◽  
Author(s):  
R. Gopi ◽  
N. Ramanathan ◽  
K. Sundararajan
Keyword(s):  
Computational Study ◽  
Matrix Isolation ◽  
Bonded Complexes ◽  
Hydrogen Bonded

CH stretching vibration of N-methylformamide as a sensitive probe of its complexation: infrared matrix isolation and computational study

2011 ◽  
Vol 13 (31) ◽  
pp. 13992 ◽  
Author(s):  
M. Sałdyka ◽  
Z. Mielke ◽  
K. Mierzwicki ◽  
S. Coussan ◽  
P. Roubin
Keyword(s):  
Computational Study ◽  
Matrix Isolation ◽  
Stretching Vibration

Adsorption of UF6on Graphene Derivatives: a Computational Study of Conditions for 2D Enrichment

2014 ◽  
Vol 1683 ◽  
Author(s):  
Yang Wei Koh ◽  
Kenneth Westerman ◽  
Sergei Manzhos
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Laser Radiation ◽  
Vibrational Spectrum ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphene Derivatives ◽  
Isotopic Separation

ABSTRACTWe present a computational density functional theory study of UF6 adsorption on ideal as well as hydrogenated and fluorinated graphene. We show that (i) the isotopic splitting in the vibrational spectrum of UF6 observed in vacuum is largely preserved in the adsorbed molecules. The existence of several adsorption configurations with competing Eads leads to overlaps in the vibrational spectra of isotopomers, but isotopomer-unique modes exist on all three surfaces. (ii) The adsorption energy of UF6 is of the order of 1.2 eV on ideal graphene, 1 eV on graphane, and 0.1 eV on fluorographene, i.e. the adsorption strength is moderate and can be controlled by surface modification. (i) and (ii) mean that it may be possible to cause desorption of a selected isotopomer by laser radiation, leading to isotopic separation between the surface and the gas.

Matrix Isolation and Computational Study of the [H, C, N, Se] Isomers

2013 ◽  
Vol 117 (50) ◽  
pp. 13616-13625 ◽  
Author(s):  
Tamás Vörös ◽  
Gábor Bazsó ◽  
György Tarczay
Keyword(s):  
Computational Study ◽  
Matrix Isolation

Vibrational spectrum and structure of silicon trioxide SiO3: A matrix isolation infrared and density functional theory study

1996 ◽  
Vol 104 (8) ◽  
pp. 2773-2781 ◽  
Author(s):  
Benoît Tremblay ◽  
Pascale Roy ◽  
Laurent Manceron ◽  
M. Esmaïl Alikhani ◽  
Denis Roy
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectrum ◽  
Density Functional ◽  
Matrix Isolation ◽  
Density Functional Theory Study ◽  
Functional Theory

Infrared spectrum of elusive C2F radical: A matrix-isolation and computational study

2010 ◽  
Vol 493 (4-6) ◽  
pp. 220-224 ◽  
Author(s):  
Riccardo Tarroni ◽  
Leonid Khriachtchev ◽  
Alexandra Domanskaya ◽  
Markku Räsänen ◽  
Eugenii Misochko ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
Computational Study ◽  
Matrix Isolation

Condensed-Phase Effects on the Structural Properties of FCH2CN–BF3 and ClCH2CN–BF3: A Matrix-Isolation and Computational Study

2013 ◽  
Vol 117 (39) ◽  
pp. 11687-11696 ◽  
Author(s):  
Amanda R. Buchberger ◽  
Samuel J. Danforth ◽  
Kaitlin M. Bloomgren ◽  
John A. Rohde ◽  
Elizabeth L. Smith ◽  
...  
Keyword(s):  
Structural Properties ◽  
Condensed Phase ◽  
Computational Study ◽  
Matrix Isolation
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