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Hidden Dicarbene Nature of Acetylenes and Captodative Bonding on Carbon

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dc.contributor.author Suresh, C H
dc.contributor.author Bijina, P V
dc.date.accessioned 2019-07-08T14:00:54Z
dc.date.available 2019-07-08T14:00:54Z
dc.date.issued 2018-09-07
dc.identifier.citation ChemPhysChem; 19:3266–3272 en_US
dc.identifier.uri https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800726
dc.description.abstract The density functional theory derived molecular electrostatic potential (MESP), 13C NMR chemical shift (δ), bond order, and coordination reactions show that alkynes (RCCR) attain 1,2‐dicarbene nature during CCR angle bending. Alkyne carbon atoms of bent structures exhibit MESP features unique to lone‐pair bearing atoms, δ around 200 ppm typical for carbene centers and large reduction in CC triple bond character. Lone pair bearing atoms of R substituents enhance the carbene character. The bent alkynes can be trapped with Lewis acids (BH3, BF3, AlF3 and AlCl3) as the lone pairs developed on carbon centers provide strong donor type dative bonding. The dative bond gives a formal valence electron count six on carbon and suggests the for‐mation of acceptor type dative bonding to carbon from Lewis base (NH3). Reaction of alkynes with (Lewis acid)←(Lewis base) systems yield (Lewis acid)2←(Alkyne)←(Lewis base)2 complexes which are exothermic and exergonic for many cases. These complexes are examples of captodative carbon(II) compounds. en_US
dc.language.iso en en_US
dc.publisher Wiley en_US
dc.subject alkynes en_US
dc.subject bent structures en_US
dc.subject density functional theory en_US
dc.subject dicarbene en_US
dc.subject captodative bonding en_US
dc.subject electrostatic potential analysis en_US
dc.title Hidden Dicarbene Nature of Acetylenes and Captodative Bonding on Carbon en_US
dc.type Article en_US

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    Journal Articles authored by NIIST researchers published in 2018

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