مورد إلكتروني
A Note on the Substitution Reaction Network of Azines
| العنوان: | A Note on the Substitution Reaction Network of Azines |
|---|---|
| المصدر: | Croatica Chemica Acta; ISSN 0011-1643 (Print); ISSN 1334-417X (Online); Volume 86; Issue 4 |
| بيانات النشر: | Croatian Chemical Society 2013 |
| تفاصيل مُضافة: | Anirban Panda |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | A total of 13 different azines derived from successive substitution of ring −CH− of benzene by N atoms is investigated. All the species are placed in different nodes of the substitution-reaction network diagram (Hasse-diagram), following the substitution pattern. The ground-state ab-initio total energies and corresponding internal energies of all the 13 species are computed. All these energies along with the aromaticity index NICS(0) values, from the literature, are noted to follow a partial ordering. The total energies, associated internal energies, and NICS(0) values are systematically analyzed by the “poset average” method, the cluster-expansion method, and the least-square method. We also utilize the cluster expansion method and “splinoid model” to predict densities and refractive indices of six azines for which experimental data are unavailable. Results obtained from both the methods agree well with each other and with that obtained from standard software methods. A very good agreement between the computed results and that determined from our analysis supports the idea of considering “partial ordering” as a new chapter in stereo-chemistry.(doi: 10.5562/cca2321) |
| مصطلحات الفهرس: | azines; substitution reaction network; partially ordered set or poset; poset-average method; cluster expansion method; splinoid method, text, info:eu-repo/semantics/article, info:eu-repo/semantics/publishedVersion |
| URL: | info:eu-repo/semantics/altIdentifier/doi/10.5562/cca2321 |
| الإتاحة: | Open access content. Open access content info:eu-repo/semantics/openAccess Croatica Chemica Acta is at the highest possible level of Open Access, meaning that all content is immediately and freely available to anyone, anywhere, to be downloaded, printed, distributed, read, reused, self archived, and re-mixed (including commercially) without restriction, as long as the author and the original source are properly at-tributed according to the Creative Commons Attribution 4.0 International License (CC BY). The author(s) hold the copyright and retain publishing rights without restrictions. CC BY (Creative Commons Attribution) is the most accommodating of public copyright licenses as defined by Creative Commons, a nonprofit organization that provides legal tools for sharing and use of creative works and research. The CC BY license is recommended for maximum dissemination and use of licensed materials. All content published in Croatica Chemica Acta is available under CC BY, meaning anyone is free to use and reuse the content provided the original source and authors are credited. The copyright is held and retained. The author(s) hold the copyright without restrictions. CC BY is the appropriate license for publicly funded research; it maximizes the potential for both economic and scholarly impact, protects the rights of authors and strengthens the long-standing tradition of appropriate attribution and credit for scholarship. |
| ملاحظة: | application/pdf English |
| أرقام أخرى: | HRCAK oai:hrcak.srce.hr:112801 1077705961 |
| المصدر المساهم: | HRCAK PORTAL ZNANSTVENIH CASOPISA REPUB From OAIster®, provided by the OCLC Cooperative. |
| رقم الأكسشن: | edsoai.on1077705961 |
| قاعدة البيانات: | OAIster |
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