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Matrix isolation and ab initio study on HCN/CO2 system and its radiation-induced transformations: Spectroscopic evidence for HCN· · ·CO2 and trans-HCNH· · ·CO2 complexesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 февраля 2017 г.
- Авторы: Kameneva Svetlana V., Tyurin Daniil A., Nuzhdin Kirill B., Feldman Vladimir I.
- Журнал: Journal of Chemical Physics
- Том: 145
- Номер: 21
- Год издания: 2016
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 214309-1
- Последняя страница: 214309-9
- DOI: 10.1063/1.4969075
- Аннотация: 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. Published by AIP Publishing.
- Добавил в систему: Каменева Светлана Владимировна