Isolamendu molekularrean oinarritutako gas faseko espektroskopiaren abantailak antrazenoan oinarritutako polimeroaren karakterizazioan

Infrared Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

Spectroscopy Laser

Molekulen propietate fisiko-kimikoen jatorria ezagutzea ezinbestekoa da material berrien garapenerako. Hala ere, teknika esperimental konbentzionalen mugak direla eta, aipatutako helburua betetzea ez da erraza. Erronka hau gainditzeko beharrezkoa den zehaztasuna egoera-isolatutako ikasketetan eskuragarri dago. Kasu honetan, konduktantzia altua aurkezten duen antrazeno unitatez osatutako foldameroen familia berriaren propietate intrintsekoak aztertu dira egoera isolatutako RIDIRS (Resonant Ion Dip Infrared Spectroscopy) laser-espektroskopia eta espantsio supersonikoak erabiliz. Modu honetan, isolatutako molekulen berezko infragorri espektro esperimentala eta DFT (Density-functional theory) kalkuluen emaitzak konparatu dira antrazeno monomeroen arteko π-π elkarrekintzen nagusitasuna determinatu ahal izateko. Horren ondorioz, laser-espektroskopia gainerako karakterizazio-teknikentzako osagarri ezinhobea dela egiaztatu da.

Identification of the monoanions and of their complexes with lithium salts possibly formed in solution during the alkylation of lithiated phenylacetonitrile dianions: Infrared spectroscopy and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.02.014 ◽

2007 ◽

Vol 68 (5) ◽

pp. 1340-1346 ◽

Cited By ~ 1

Author(s):

Jacques Corset ◽

Martine Castellà-Ventura ◽

Françoise Froment ◽

Tekla Strzalko ◽

Lya Wartski

Keyword(s):

Infrared Spectroscopy ◽

Density Functional ◽

Lithium Salts ◽

Functional Theory

Importance of Entropy in the Conformational Equilibrium of Phenylalanine: A Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp0550715 ◽

2006 ◽

Vol 110 (7) ◽

pp. 2360-2370 ◽

Cited By ~ 64

Author(s):

A. Kaczor ◽

I. D. Reva ◽

L. M. Proniewicz ◽

R. Fausto

Keyword(s):

Infrared Spectroscopy ◽

Density Functional ◽

Conformational Equilibrium ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

A reflection absorption infrared spectroscopy and density-functional theory investigation of methanol dehydrogenation on Rh(111)∕V alloy surfaces

The Journal of Chemical Physics ◽

10.1063/1.1944728 ◽

2005 ◽

Vol 122 (24) ◽

pp. 244720 ◽

Cited By ~ 9

Author(s):

H. P. Koch ◽

G. Krenn ◽

I. Bako ◽

R. Schennach

Keyword(s):

Reflection Absorption Infrared Spectroscopy

Infrared Spectroscopy ◽

Density Functional ◽

Methanol Dehydrogenation ◽

Functional Theory ◽

Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Cited By ~ 21

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Functional Theory

An investigation into the photochemistry of, and the electrochemically induced CO-loss from, [(CO)5MC(OMe)Me](M = Cr or W) using low-temperature matrix isolation, picosecond infrared spectroscopy, cyclic voltammetry, and time-dependent density functional theory

Dalton Transactions ◽

10.1039/c5dt01568e ◽

2015 ◽

Vol 44 (35) ◽

pp. 15424-15434 ◽

Cited By ~ 11

Author(s):

Suzanne McMahon ◽

Saeed Amirjalayer ◽

Wybren J. Buma ◽

Yvonne Halpin ◽

Conor Long ◽

...

Keyword(s):

Cyclic Voltammetry ◽

Infrared Spectroscopy ◽

Low Temperature ◽

Density Functional ◽

Matrix Isolation ◽

Time Dependent ◽

Functional Theory ◽

Temperature Matrix ◽

Dependent Density

The photophysics and photochemistry of [(CO)5MC(OMe)Me] (M = Cr or W) were investigated.

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

Chemical Physics Letters ◽

10.1016/j.cplett.2004.10.132 ◽

2004 ◽

Vol 400 (1-3) ◽

pp. 239-244 ◽

Cited By ~ 20

Author(s):

Thomas M. Cooper ◽

Jean-Philippe Blaudeau ◽

Benjamin C. Hall ◽

Joy E. Rogers ◽

Daniel G. McLean ◽

...

Keyword(s):

Time Resolved Infrared Spectroscopy

Infrared Spectroscopy ◽

Triplet State ◽

Density Functional ◽

Functional Theory ◽

Time Resolved ◽

Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces

Surface Science ◽

10.1016/j.susc.2008.10.043 ◽

2009 ◽

Vol 603 (1) ◽

pp. 158-164 ◽

Cited By ~ 10

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Fine Structure ◽

Infrared Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Group Iv Semiconductor ◽

X Ray Absorption

Microhydration of PAH+ cations: evolution of hydration network in naphthalene+-(H2O)n clusters (n ≤ 5)

Chemical Science ◽

10.1039/c7sc05124g ◽

2018 ◽

Vol 9 (8) ◽

pp. 2301-2318 ◽

Cited By ~ 17

Author(s):

Kuntal Chatterjee ◽

Otto Dopfer

Keyword(s):

Infrared Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

Size Selected Clusters

The evolution of the microhydration network around a prototypical PAH+ cation is determined by infrared spectroscopy of size-selected clusters and density functional theory calculations.

Mechanism of NH3–Selective Catalytic Reduction (SCR) of NO/NO2 (Fast SCR) over Cu-CHA Zeolites Studied by In Situ/Operando Infrared Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c06651 ◽

2021 ◽

Author(s):

Chong Liu ◽

Grazia Malta ◽

Hiroe Kubota ◽

Takashi Toyao ◽

Zen Maeno ◽

...

Keyword(s):

Infrared Spectroscopy ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Functional Theory ◽

Scr Of No ◽

Fast Scr

Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02919j ◽

2020 ◽

Vol 22 (30) ◽

pp. 17275-17290

Author(s):

Kuntal Chatterjee ◽

Otto Dopfer

Keyword(s):

Infrared Spectroscopy ◽

Density Functional ◽

Building Blocks ◽

Functional Theory ◽

Fragment Ions ◽

Sequential Loss ◽

Spectroscopic Identification

The structure of the predominant fragments of the fundamental pyrimidine cation arising from sequential loss of HCN are identified by infrared spectroscopy of tagged ions and dispersion-corrected density functional theory calculations.