Structure, stability and dissociation of silanitriles RSiN (R = H2B, H2N, H2P)
Identifieur interne : 000F37 ( Main/Merge ); précédent : 000F36; suivant : 000F38Structure, stability and dissociation of silanitriles RSiN (R = H2B, H2N, H2P)
Auteurs : I. Bhattacharyya [Inde] ; B. Mondal [Inde] ; A. K. Das [Inde]Source :
- Structural Chemistry [ 1040-0400 ] ; 2010-10-01.
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Abstract
Abstract: Structure, stability, and dissociation of H2BSiN, H2NSiN, H2PSiN and their isomers H2BNSi, H2NNSi, H2PNSi have been studied in detail using ab initio MP2 and CCSD(T) methods. After dissociation of H2BNSi, H2NNSi, H2PNSi and their isomers, the fragmented atoms have been considered to be either in their ground state or in their valence excited state in various dissociation channels. Only allowed dissociations of these molecules are considered. Various dissociation channels of H2BNSi, H2NNSi, H2PNSi and their isomers have been explored and interesting trends are observed for the dissociation of stable isomers H2BNSi, H2NNSi, H2PNSi and less stable isomers H2BSiN, H2NSiN, H2PSiN. The effect of substituents on their structural properties has been discussed. The potential energy surfaces for the RSiN ↔ RNSi isomerization reactions have been analyzed. The structural properties of these molecules agree well with the theoretical values wherever available.
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DOI: 10.1007/s11224-010-9631-9
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Bhattacharyya</name><affiliation wicri:level="1"><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Spectroscopy, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata</wicri:regionArea><wicri:noRegion>Kolkata</wicri:noRegion></affiliation></author><author><name sortKey="Mondal, B" sort="Mondal, B" uniqKey="Mondal B" first="B." last="Mondal">B. Mondal</name><affiliation wicri:level="1"><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Spectroscopy, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata</wicri:regionArea><wicri:noRegion>Kolkata</wicri:noRegion></affiliation></author><author><name sortKey="Das, A K" sort="Das, A K" uniqKey="Das A" first="A. K." last="Das">A. K. Das</name><affiliation wicri:level="1"><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Spectroscopy, Indian Association for the Cultivation of Science, 700 032, Jadavpur, Kolkata</wicri:regionArea><wicri:noRegion>Kolkata</wicri:noRegion></affiliation><affiliation wicri:level="1"><country wicri:rule="url">Inde</country></affiliation></author></analytic><monogr></monogr><series><title level="j">Structural Chemistry</title><title level="j" type="sub">Computational and Experimental Studies of Chemical and Biological Systems</title><title level="j" type="abbrev">Struct Chem</title><idno type="ISSN">1040-0400</idno><idno type="eISSN">1572-9001</idno><imprint><publisher>Springer US; http://www.springer-ny.com</publisher><pubPlace>Boston</pubPlace><date type="published" when="2010-10-01">2010-10-01</date><biblScope unit="volume">21</biblScope><biblScope unit="issue">5</biblScope><biblScope unit="page" from="947">947</biblScope><biblScope unit="page" to="954">954</biblScope></imprint><idno type="ISSN">1040-0400</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1040-0400</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio methods</term><term>Dissociation</term><term>Isomerization</term><term>RNSi</term><term>RSiN</term><term>Stability</term><term>Structure</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: Structure, stability, and dissociation of H2BSiN, H2NSiN, H2PSiN and their isomers H2BNSi, H2NNSi, H2PNSi have been studied in detail using ab initio MP2 and CCSD(T) methods. After dissociation of H2BNSi, H2NNSi, H2PNSi and their isomers, the fragmented atoms have been considered to be either in their ground state or in their valence excited state in various dissociation channels. Only allowed dissociations of these molecules are considered. Various dissociation channels of H2BNSi, H2NNSi, H2PNSi and their isomers have been explored and interesting trends are observed for the dissociation of stable isomers H2BNSi, H2NNSi, H2PNSi and less stable isomers H2BSiN, H2NSiN, H2PSiN. The effect of substituents on their structural properties has been discussed. The potential energy surfaces for the RSiN ↔ RNSi isomerization reactions have been analyzed. The structural properties of these molecules agree well with the theoretical values wherever available.</div></front></TEI></record>Pour manipuler ce document sous Unix (Dilib)
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