Journal of Chemical Physics, volume 145, issue 21, pages 214309
Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN⋯CO2 and trans-HCNH⋯CO2 complexes
Publication type: Journal Article
Publication date: 2016-12-06
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Spectroscopic characteristics and X-ray induced transformations of the HCN⋯CO2 complex in solid Ar and Kr matrices were studied by FTIR spectroscopy and ab initio calculations at the CCSD(T) level. The complex was prepared by deposition of the HCN/CO2/Ng gas mixtures (Ng = Ar or Kr). The comparison of the experiment and calculations prove formation of a linear, H-bonded NCH⋯OCO complex with a substantial red shift of the C–H stretching band and a blue shift of the H–C–N bending band in respect to the monomer. This result is in contrast with the previous gas-phase observations, where only T-shape complex was found. Irradiation of deposited matrices leads to formation of CN radicals and HNC molecules and subsequent annealing results in appearance of H2CN and trans-HCNH in both matrices plus HKrCN in the case of Kr. In the presence of CO2, the strongest absorption of trans-HCNH radical demonstrates an additional blue-shifted (by 6.4 cm−1) feature, which was assigned to the N-coordinated complex of this radical with CO2 on the basis of comparison with calculations. To our knowledge, it is the first experimentally observed complex of this radical. No evidence was found for HKrCN⋯CO2 complex, which was explained tentatively by steric hindrance.
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- We do not take into account publications that without a DOI.
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Kameneva S. V. et al. Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN⋯CO2 and trans-HCNH⋯CO2 complexes // Journal of Chemical Physics. 2016. Vol. 145. No. 21. p. 214309.
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Kameneva S. V., Tyurin D. A., Nuzhdin K. B., Feldman V. I. Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN⋯CO2 and trans-HCNH⋯CO2 complexes // Journal of Chemical Physics. 2016. Vol. 145. No. 21. p. 214309.
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TY - JOUR
DO - 10.1063/1.4969075
UR - https://doi.org/10.1063%2F1.4969075
TI - Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN⋯CO2 and trans-HCNH⋯CO2 complexes
T2 - Journal of Chemical Physics
AU - Kameneva, Svetlana V
AU - Tyurin, Daniil A
AU - Nuzhdin, Kirill B
AU - Feldman, Vladimir I
PY - 2016
DA - 2016/12/06 00:00:00
PB - American Institute of Physics (AIP)
SP - 214309
IS - 21
VL - 145
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2016_Kameneva,
author = {Svetlana V Kameneva and Daniil A Tyurin and Kirill B Nuzhdin and Vladimir I Feldman},
title = {Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN⋯CO2 and trans-HCNH⋯CO2 complexes},
journal = {Journal of Chemical Physics},
year = {2016},
volume = {145},
publisher = {American Institute of Physics (AIP)},
month = {dec},
url = {https://doi.org/10.1063%2F1.4969075},
number = {21},
pages = {214309},
doi = {10.1063/1.4969075}
}
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Kameneva, Svetlana V., et al. “Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN⋯CO2 and trans-HCNH⋯CO2 complexes.” Journal of Chemical Physics, vol. 145, no. 21, Dec. 2016, p. 214309. https://doi.org/10.1063%2F1.4969075.