Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. (2007) A comparative study on the nature and strength of O–O, S–S, and Se–Se bond Journal of Molecular Structure: THEOCHEM, 810 (1-3). pp. 31-37. ISSN 016-61280
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Official URL: http://doi.org/10.1016/j.theochem.2007.01.038
Related URL: http://dx.doi.org/10.1016/j.theochem.2007.01.038
Abstract
A computational study on dichalcogenide molecules (R2X2; X = O, S, Se; R = H, CH3, NH2) has been carried out employing B3LYP and MP2 levels using 6-31+G*, 6-311+G*, 6-311++G**, and PVDZ basis sets. The relative energies have been evaluated at G2MP2 also. The rotational barriers and bond dissociation energies indicate that S–S bond is stronger than Se–Se and O–O bond. NBO analysis at MP2/6-31+G* suggest the presence of partial π character between X–X bond that decreases in the order S–S > Se–Se > O–O. Fuki functions for nucleophilic and electrophilic attack fail to distinguish the reactivity of S and Se. The proton affinities of the O2H2, S2H2, Se2H2 decrease in the order Se > S > O.
Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier B.V. |
Keywords: | Diselenides; Disulfides; Rotational Barrier; BDE; NBO Analysis. |
ID Code: | 116617 |
Deposited On: | 12 Apr 2021 10:23 |
Last Modified: | 12 Apr 2021 10:23 |
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