Yuan, Qinqin ORCID: 0000-0001-5771-6147, Cao, Wenjin, Hetzert, Marc, Ruschewitz, Uwe ORCID: 0000-0002-6511-6894 and Wang, Xue-Bin ORCID: 0000-0001-8326-1780 (2020). Velocity-Map Imaging and Magnetic-Bottle Photoelectron Spectroscopy of [SeCCH](-): Electronic Properties and Spin-Orbit Splitting. J. Phys. Chem. A, 124 (16). S. 3214 - 3220. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5215

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Abstract

The recently synthesized acetylide compound KSeCCH containing the main group element selenium within the novel and in crystalline form unprecedented [SeCCH](-) anion was successfully investigated in the gas phase by high-resolution velocity-map imaging (VMI) and magnetic-bottle (MB) photoelectron spectroscopy coupled with an electrospray ionization source. Both VMI and MB spectra exhibited identical electron affinities (EA, 2.517 +/- 0.002 eV), spin-orbit coupling (SOC) splittings (1492 +/- 20 cm(-1)), and Se-C stretching frequencies (573 +/- 20 cm(-1)) of the corresponding neutral tetra-atomic radical [SeCCH](center dot) with the VMI spectrum possessing six times higher spectral resolution compared with the MB spectrum. These experimental values were well reproduced by calculations at the CCSD(T) level, in which both the isolated [SeCCH](-) anion and the [SeCCH](center dot) radical adopted linear geometries. The simulated spectra based on the calculated Franck-Condon factors, the SOC splitting, and the experimental line width matched well with the measured spectra. Furthermore, comparisons of the EA and SOC splitting values with the previously reported isolobal species [SeCN](center dot) are also made and discussed. The decrease in the EA and SOC splitting of [SeCCH](center dot) is ascribed to the differences in the electronegativities between C and N atoms as well as the electron density on the Se atom in its singly occupied molecular orbital (SOMO).

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Yuan, QinqinUNSPECIFIEDorcid.org/0000-0001-5771-6147UNSPECIFIED
Cao, WenjinUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hetzert, MarcUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Ruschewitz, UweUNSPECIFIEDorcid.org/0000-0002-6511-6894UNSPECIFIED
Wang, Xue-BinUNSPECIFIEDorcid.org/0000-0001-8326-1780UNSPECIFIED
URN: urn:nbn:de:hbz:38-336582
DOI: 10.1021/acs.jpca.0c01936
Journal or Publication Title: J. Phys. Chem. A
Volume: 124
Number: 16
Page Range: S. 3214 - 3220
Date: 2020
Publisher: AMER CHEMICAL SOC
Place of Publication: WASHINGTON
ISSN: 1520-5215
Language: English
Faculty: Faculty of Mathematics and Natural Sciences
Divisions: Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Inorganic Chemistry
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
METAL ACETYLIDES A(2)MC(2); CRYSTAL-STRUCTURES; BASIS-SETS; TERNARY CARBIDES; M-I; ALKALI; TRANSITION; NA; RB; MOLECULESMultiple languages
Chemistry, Physical; Physics, Atomic, Molecular & ChemicalMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/33658

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