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<p>Theoretical study of <sup>11</sup>B NMR chemical shifts of prototypical boranes: The case of <em>closo</em>-[B<sub>12</sub>H<sub>12</sub>]<sup>2-</sup>, <em>nest</em>-B<sub>11</sub>H<sub>15</sub>, and <em>arachno</em>-B<sub>10</sub>H<sub>16</sub></p>

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Title Statement <p>Theoretical study of <sup>11</sup>B NMR chemical shifts of prototypical boranes: The case of <em>closo</em>-[B<sub>12</sub>H<sub>12</sub>]<sup>2-</sup>, <em>nest</em>-B<sub>11</sub>H<sub>15</sub>, and <em>arachno</em>-B<sub>10</sub>H<sub>16</sub></p>
 
Added Entry - Uncontrolled Name Ramiez-Tagle, Rodrigo ; Facultad de Ingenieria Ciencia y Tecnologia Universidad Bernardo O´Higgins
 
Uncontrolled Index Term theoretical & quantum chemistry
Theoretical chemistry, Borane clusters, Superatoms, NMR spectroscopy, Quantum similarity
 
Summary, etc. <p>The structural and electronic dependence of the <sup>11</sup>B chemical shifts for a series of borane structures, namely, <em>closo</em>-[B<sub>12</sub>H<sub>12</sub>]<sup>2-</sup>, <em>nest</em>-[B<sub>11</sub>H<sub>15</sub>], and <em>arachno</em>-[B<sub>10</sub>H<sub>16</sub>] are investigated using density functional theory calculations. Three types of environments are identified for the borane systems, in increasing order of chemical shielding as: B-H &lt; B-H-B &lt; B-B-B. The obtained chemical shifts are in good agreement with the available experimental results and reflect the extent of heterogeneity of the electronic environments present in these chemical systems in terms of symmetry and the number of boron cores. In addition, results of molecular quantum similarity studies using similarity descriptors such as overlap and coulomb indices and Euclidean distances are also reported.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-19 12:33:14
 
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http://op.niscair.res.in/index.php/IJCA/article/view/18729
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 57, ##issue.no## 2 (2018): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/18729/56771
http://op.niscair.res.in/index.php/IJCA/article/download/18729/57623
http://op.niscair.res.in/index.php/IJCA/article/download/18729/57893
 
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