Structure of the paramagnetic products of thiocyanate photolysis at 77 K

Abstract

Solid paramagnetic products of thiocyanate photolysis were studied at 77 K by EPR and diffuse reflectance spectroscopy. Ab initio calculations of the electronic structure of these products have been carried out. Direct UV irradiation can generate the SCN ⁰ radical due to ionization of the thiocyanate ion. Interaction of the SCN ⁰ radical with the neighboring thiocyanate ion forms another radical product of photolysis - (SCN) ₂ ^- radical ion.

Original language	English
Pages (from-to)	404-409
Number of pages	6
Journal	Journal of Structural Chemistry
Volume	44
Issue number	3
DOIs	https://doi.org/10.1023/B:JORY.0000009667.51492.c8
Publication status	Published - May 2003

Keywords

Density functional theory
EPR spectra
Photolysis
Thiocyanates

ASJC Scopus subject areas

Inorganic Chemistry
Physical and Theoretical Chemistry

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10.1023/B:JORY.0000009667.51492.c8

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title = "Structure of the paramagnetic products of thiocyanate photolysis at 77 K",

abstract = "Solid paramagnetic products of thiocyanate photolysis were studied at 77 K by EPR and diffuse reflectance spectroscopy. Ab initio calculations of the electronic structure of these products have been carried out. Direct UV irradiation can generate the SCN 0 radical due to ionization of the thiocyanate ion. Interaction of the SCN 0 radical with the neighboring thiocyanate ion forms another radical product of photolysis - (SCN) 2 - radical ion.",

keywords = "Density functional theory, EPR spectra, Photolysis, Thiocyanates",

author = "Eremin, {L. P.} and Poleshchuk, {O. Kh} and Poluboyarov, {V. A.} and Babovskaya, {L. V.} and Lapin, {A. E.}",

year = "2003",

month = may,

doi = "10.1023/B:JORY.0000009667.51492.c8",

language = "English",

volume = "44",

pages = "404--409",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",

number = "3",

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TY - JOUR

T1 - Structure of the paramagnetic products of thiocyanate photolysis at 77 K

AU - Eremin, L. P.

AU - Poleshchuk, O. Kh

AU - Poluboyarov, V. A.

AU - Babovskaya, L. V.

AU - Lapin, A. E.

PY - 2003/5

Y1 - 2003/5

N2 - Solid paramagnetic products of thiocyanate photolysis were studied at 77 K by EPR and diffuse reflectance spectroscopy. Ab initio calculations of the electronic structure of these products have been carried out. Direct UV irradiation can generate the SCN 0 radical due to ionization of the thiocyanate ion. Interaction of the SCN 0 radical with the neighboring thiocyanate ion forms another radical product of photolysis - (SCN) 2 - radical ion.

AB - Solid paramagnetic products of thiocyanate photolysis were studied at 77 K by EPR and diffuse reflectance spectroscopy. Ab initio calculations of the electronic structure of these products have been carried out. Direct UV irradiation can generate the SCN 0 radical due to ionization of the thiocyanate ion. Interaction of the SCN 0 radical with the neighboring thiocyanate ion forms another radical product of photolysis - (SCN) 2 - radical ion.

KW - Density functional theory

KW - EPR spectra

KW - Photolysis

KW - Thiocyanates

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DO - 10.1023/B:JORY.0000009667.51492.c8

M3 - Article

AN - SCOPUS:0346342993

VL - 44

SP - 404

EP - 409

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 3