IR-induced and tunneling reactions in cryogenic matrices: the (incomplete) story of a successful endeavor

R Fausto, GO Ildiz, CM Nunes - Chemical Society Reviews, 2022 - pubs.rsc.org
In this article, IR-induced and tunneling-driven reactions observed in cryogenic matrices are
described in a historical perspective, the entangling of the two types of processes being …

CC/DFT route toward accurate structures and spectroscopic features for observed and elusive conformers of flexible molecules: pyruvic acid as a case study

V Barone, M Biczysko, J Bloino, P Cimino… - Journal of chemical …, 2015 - ACS Publications
The structures and relative stabilities as well as the rotational and vibrational spectra of the
three low-energy conformers of pyruvic acid (PA) have been characterized using a state-of …

Conformational Switching in Pyruvic Acid Isolated in Ar and N2 Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling

I Reva, CM Nunes, M Biczysko… - The Journal of Physical …, 2015 - ACS Publications
Monomers of pyruvic acid (PA) isolated in cryogenic argon and nitrogen matrixes were
characterized by mid-and near-infrared spectroscopy. Interpretation of the experiments was …

Identification of serine conformers by matrix-isolation IR spectroscopy aided by near-infrared laser-induced conformational change, 2D correlation analysis, and …

EE Najbauer, G Bazso, R Apostolo… - The Journal of …, 2015 - ACS Publications
The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined
with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled …

Bond-breaking/bond-forming reactions by vibrational excitation: infrared-induced bidirectional tautomerization of matrix-isolated thiotropolone

CM Nunes, NAM Pereira, I Reva… - The Journal of …, 2020 - ACS Publications
Infrared vibrational excitation is a promising approach for gaining exceptional control of
chemical reactions, in ways that cannot be attained via thermal or electronic excitation. Here …

Direct observation of tunnelling reactions by matrix isolation spectroscopy

CM Nunes, I Reva, R Fausto - 2020 - books.rsc.org
The theoretical foundations for nuclei and electron tunnelling were put forward by Hund, 1
Wigner, 2 Bell, 3 and others, 4, 5 following the establishment of quantum mechanics. A more …

Tunneling isomerization of small carboxylic acids and their complexes in solid matrixes: A computational insight

M Tsuge, L Khriachtchev - The Journal of Physical Chemistry A, 2015 - ACS Publications
We have studied hydrogen-atom tunneling in the cis-to-trans conformational change of
some carboxylic acid monomers and formic acid (FA) complexes and dimers at the MP2 …

[หนังสือ][B] Molecular Spectroscopy: A Quantum Chemistry Approach

Y Ozaki, MJ Wójcik, J Popp - 2019 - books.google.com
Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry
This two-volume book consists of many reviews reporting new applications of quantum …

Conformational isomerizations triggered by vibrational excitation of second stretching overtones

CM Nunes, I Reva, R Fausto - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Vibrational excitation using frequency-tunable IR laser light has been developed as a
powerful tool for selective manipulation of molecular conformations. In this methodology …

Selective conformational control by excitation of NH imino vibrational antennas

S Góbi, I Reva, IP Csonka, CM Nunes… - Physical Chemistry …, 2019 - pubs.rsc.org
An imino group was used for the first time as a vibrational antenna to manipulate molecular
conformations. Imino-thiol isomers of thioacetamide were generated upon UV-irradiation of …