On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02682-0
Abstract: The key feature of matrix-isolation infrared (MI-IR) spectroscopy is the isolation of single guest molecules in a host system at cryogenic conditions. The matrix mostly hinders rotation of the guest molecule, providing access to pure… read more here.
Keywords: matrix isolation; infrared spectroscopy; spectroscopy; configuration interaction ... See more keywords
Probing C-H⋯N interaction in acetylene-benzonitrile complex using matrix isolation infrared spectroscopy and DFT computations
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2016.11.019
Abstract: Abstract Hydrogen-bonded complexes of acetylene (C 2 H 2 ) and the benzonitrile (C 6 H 5 CN) have been investigated using matrix isolation infrared spectroscopy and DFT computations. The structure of the complexes and… read more here.
Keywords: matrix isolation; dft computations; spectroscopy; using matrix ... See more keywords
Phosphorous bonding in PCl3:H2O adducts: A matrix isolation infrared and ab initio computational studies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Spectroscopy"
DOI: 10.1016/j.jms.2016.11.005
Abstract: Abstract Non-covalent interaction between PCl 3 and H 2 O was studied using matrix isolation infrared spectroscopy and ab initio computations. Computations indicated that the adducts are stabilized through novel P⋯O type phosphorus bonding and… read more here.
Keywords: matrix isolation; spectroscopy; bonding pcl3; phosphorous bonding ... See more keywords
Matrix isolation studies of vibrational structure of hemiporphycene
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128497
Abstract: Abstract Parent, unsubstituted free base hemiporphycene, a constitutional isomer of porphyrin, was synthesized only a few years ago, and the detailed characterization of vibrational structure is lacking. We studied vibrations of hemiporphycene using site-selected fluorescence… read more here.
Keywords: matrix isolation; vibrational structure; isolation studies; studies vibrational ... See more keywords
Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)3E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c02132
Abstract: Matrix isolation infrared spectroscopy combined with quantum-chemical calculations were employed to study the reactions of calcium atoms with silane, germane, and stannane in a 4 K argon matrix. The ion pairs [HCa]+ and [EH3]- (E… read more here.
Keywords: matrix isolation; inverted hydrogen; hca; charge inverted ... See more keywords
Matrix isolation and photorearrangement of cis- and trans-1,2-ethenediol to glycolaldehyde.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical communications"
DOI: 10.1039/d2cc06331j
Abstract: 1,2-Ethenediols are deemed key intermediates in prebiotic and interstellar syntheses of carbohydrates. Here we present the gas-phase synthesis of these enediols, the high-energy tautomers of glycolaldehyde, trapped in cryogenic argon matrices. Importantly, upon photolysis at… read more here.
Keywords: ethenediol glycolaldehyde; isolation photorearrangement; photorearrangement cis; matrix isolation ... See more keywords
Conformational composition of 1-butanol in matrix isolation
Sign Up to like & getrecommendations! Published in 2021 at "Low Temperature Physics"
DOI: 10.1063/10.0003744
Abstract: IR absorption spectra of 1-butanol isolated in an argon matrix were obtained at temperatures from 10 to 50 K. The conformational behavior of 1-butanol was analyzed using the results of quantum-chemical simulation of the structure and… read more here.
Keywords: matrix isolation; butanol; matrix; composition butanol ... See more keywords
Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27020495
Abstract: Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the… read more here.
Keywords: isocyanic acid; complexes isocyanic; nitrogen; matrix isolation ... See more keywords
Structure, Spectra and Photochemistry of 2-Amino-4-Methylthiazole: FTIR Matrix Isolation and Theoretical Studies
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27123897
Abstract: The structure, tautomerization pathways, vibrational spectra, and photochemistry of 2-amino-4-methylthiazole (AMT) molecule were studied by matrix isolation FTIR spectroscopy and DFT calculations undertaken at the B3LYP/6-311++G(3df,3pd) level of theory. The most stable tautomer with the… read more here.
Keywords: photochemistry amino; amino methylthiazole; matrix isolation; cleavage bond ... See more keywords