Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. (2005) Amide resonance in thio- and seleno- carbamates: A theoretical study Journal of Molecular Structure: THEOCHEM, 757 (1-3). pp. 149-153. ISSN 0166-1280
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Official URL: http://doi.org/10.1016/j.theochem.2005.09.019
Related URL: http://dx.doi.org/10.1016/j.theochem.2005.09.019
Abstract
The potential energy surfaces of carbamic acid HO(C6-point double bondO)NH2 (C1), thiocarbamic acid HS(C6-point double bondO)NH2 (T1) and selenocarbamic acid HSe(C6-point double bondO)NH2 (S1) and corresponding methyl derivatives have been searched using the ab initio MO and density functional methods to study the conformational preferences and to understand the amide resonance. Amide resonance has been found to increase in the same order as indicated by nN → π*C–O delocalization. The observed trend in the increase in the amide resonance can be attributed to decrease in the competitive nX → π*C–O delocalization rather than electronegativity of X.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V. |
| Keywords: | Amide Resonance; Ab Initio Calculations; Selenocarbamates; Second Order Interactions. |
| ID Code: | 116644 |
| Deposited On: | 12 Apr 2021 11:09 |
| Last Modified: | 12 Apr 2021 11:09 |
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