Structure and nonlinear electrical properties of squaric acid derivatives
| العنوان: | Structure and nonlinear electrical properties of squaric acid derivatives |
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| المؤلفون: | T. Kolev, Denis Jacquemin, Ivo Kanev, Milena Spassova, Benoît Champagne |
| المصدر: | Journal of Molecular Structure: THEOCHEM. 528:151-159 |
| بيانات النشر: | Elsevier, 2000. |
| سنة النشر: | 2000 |
| مصطلحات موضوعية: | Møller–Plesset perturbation theory, Hyperpolarizability, Squaric acid, Condensed Matter Physics, Configuration interaction singles, Biochemistry, Ion, chemistry.chemical_compound, Crystallography, Deprotonation, chemistry, Computational chemistry, Moller-plesset, Molecule, Physical and Theoretical Chemistry, Conformational isomerism, Basis set, Deprotonation effects |
| الوصف: | The molecular structure and nonlinear electrical properties of the three squaric acid conformers (Z, Z), (Z, E) and (E, E) and of their singly deprotonated form, the monohydrogenosquarate anion, are reported. The structures are optimized at the second-order Moller-Plesset (MP2) perturbational theory level by using the 6-311G(**) basis set supplemented by a set of diffuse p and d functions. The (Z, Z) conformer is more stable by 2(8) kcal/mol than the (Z, E) ((E, E)) conformer. The finite field procedure applied at the same level shows that, in the static limit, the electronic first hyperpolarizability of the anion is 40% smaller than those of the three squaric acid conformers whereas its second hyperpolarizability is more than twice as large. The origin of the first hyperpolarizability of the (Z, Z) conformer is explained by adopting the missing state analysis at the single CI level. (C) 2000 Elsevier Science B.V. |
| اللغة: | English |
| تدمد: | 1872-7999 0166-1280 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0ec9f4303f0961d762ac048cabacf60 https://researchportal.unamur.be/en/publications/208f5c8d-5e69-41e2-a0dc-862cc51dfacd |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi.dedup.....c0ec9f4303f0961d762ac048cabacf60 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 18727999 01661280 |
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