Effect of a single methyl substituent on the electronic structure of cobaltocene studied by computationally assisted MATI spectroscopy-Reference-Cited by-同舟云学术

Effect of a single methyl substituent on the electronic structure of cobaltocene studied by computationally assisted MATI spectroscopy

Published:2024 Issue:2 Volume:26 Page:1046-1056
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ketkov Sergey Yu.¹^ORCID,Tzeng Sheng-Yuan²,Rychagova Elena A.¹,Lukoyanov Anton N.¹^ORCID,Tzeng Wen-Bih²

Affiliation:

1. G. A. Razuvaev Institute of Organometallic Chemistry RAS, 49 Tropinin St., 603950 Nizhny Novgorod, Russian Federation

2. Institute of Atomic and Molecular Sciences, Academia Sinica, 1 Section 4, Roosevelt Road, Taipei, 10617, Taiwan

Abstract

Extremely accurate ionization energy and vibrational frequencies of methylcobaltocene are determined by threshold ionization spectroscopy. New aspects of substituent effects are revealed by DFT and coupled cluster calculations.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05120J

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