Electronic Rearrangements during the Inversion of Lead Phthalocyanine Full article
Journal |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Output data | Year: 2013, Volume: 117, Number: 2, Pages: 481-488 Pages count : 8 DOI: 10.1021/jp3108107 | ||||||
Tags | Chemical bonds; Density functional theory; Electronic structure; Lead; Stability | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | The Ministry of Education and Science of the Russian Federation | 14.740.12.1379 |
Abstract:
The mechanism of inversion of lead phthalocyanine (PbPc), possessing a shuttlecock shape, was studied in detail within the bonding evolution theory framework. We have found that reaction pathway calculated using hybrid density functional theory (DFT) method, B3LYP, consists of five structural stability domains, which are connected by four bifurcation points. Reorganization of Pb’s basins with pronounced role of core ones is the basis of the catastrophes identified, whereas basins belonging to other atoms are almost not involved in the electronic structure changing. These results provide the new topological picture of processes underlying the conformational transitions of shuttlecock-shaped metal phthalocyanines adsorbed on surfaces.
Cite:
Nizovtsev A.S.
, Kozlova S.G.
Electronic Rearrangements during the Inversion of Lead Phthalocyanine
The Journal of Physical Chemistry A. 2013. V.117. N2. P.481-488. DOI: 10.1021/jp3108107 WOS Scopus РИНЦ
Electronic Rearrangements during the Inversion of Lead Phthalocyanine
The Journal of Physical Chemistry A. 2013. V.117. N2. P.481-488. DOI: 10.1021/jp3108107 WOS Scopus РИНЦ
Dates:
Submitted: | Nov 1, 2012 |
Accepted: | Dec 12, 2012 |
Published online: | Jan 7, 2013 |
Published print: | Jan 17, 2013 |
Identifiers:
Web of science | WOS:000313920200024 |
Scopus | 2-s2.0-84872525353 |
Elibrary | 20420384 |
Chemical Abstracts | 2012:1848946 |
Chemical Abstracts (print) | 158:169930 |
OpenAlex | W2321459484 |