| Title |
Methylenecyclopropene: local vision of the first 1B2 excited state
|
|---|---|
| Published in |
Journal of Molecular Modeling, January 2017
|
| DOI | 10.1007/s00894-016-3191-x |
| Pubmed ID | |
| Authors |
Julien Racine, Mohamed Abdelhak Touadjine, Ali Rahmouni, Stéphane Humbel |
| Abstract |
The (1)A1 ground and the first (1)B2 excited states of the methylenecyclopropene (triafulvene) are described by localized wave functions, based on 20 structures valence bond structures. The results are compared to CASSCF(4,4) calculations for both the energetics and the dipole moment. Additional calculations with partial electronic delocalization are presented, and it is shown that the dipole moment modification does not correspond to a situation where the antiaromatic situation prevails (with 4n electrons in the cycle). Part of the analysis uses a "trust factor" that helps to decide if a wave function is appropriate to describe a given state. The trust factor compares the VB wave function to the CASSCF's with their overlap. Finally, the valence bond density is used to produce density maps that illustrate the electron transfer upon excitation. Graphical Abstract A projector-based method compares CASSCF wave functions to local wave functions, including Lewis structures as shown in the picture. A "trust factor" (τ) is obtained. Both the ground state and the first excited state of the methylenecyclopropene are discussed. |
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Geographical breakdown
| Country | Count | As % |
|---|---|---|
| France | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 1 | 100% |
Mendeley readers
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Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 3 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Professor | 1 | 33% |
| Student > Bachelor | 1 | 33% |
| Unknown | 1 | 33% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 1 | 33% |
| Unknown | 2 | 67% |
Attention Score in Context
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#20,428,633
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