English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The Donor base ligand-stabilized cyclopentadienyl-carbene compounds L-C 5 H 4 (L = H 2 C, aAAC; (CO 2 Me) 2 C, Py; aNHC, NHC, PPh 3 ; SNHC; aAAC = acyclic alkyl(amino) carbene, aNHC = acyclic N-hetero cyclic carbene, NHC = cyclic N-hetero cyclic carbene, SNHC = saturated N-hetero cyclic carbene, Py = pyridine) ( 1a-1d , 2a-2c , 3 ) have been theoretically investigated by energy decomposition analysis coupled with natural orbitals for chemical valence calculation. Among all these compounds, aNHC=C 5 H 4 ( 2a ) and Ph 3 P=C 5 H 4 ( 2c ) had been reported five decades ago. The bonding analysis of compounds with the general formula L=C 5 H 4 ( 1a-1d ) [L = (H 2 C, aAAC, (CO 2 Me) 2 C, Py] showed that they possess one electron-sharing σ bond and electron-sharing π bond between L and C 5 H 4 neutral fragments in their triplet states as expected. Interestingly, the bonding scenarios have completely changed for L = aNHC, NHC, PPh 3 , SNHC. The aNHC analogue ( 2a ) prefers to form one electron-sharing σ bond (C L -C C5H4 ) and dative π bond (C L ← C C5H4 ) between cationic (aNHC) + and anionic C 5 H 4  - fragments in their doublet states. Similar bonding scenarios have been observed for NHC ( 2b ) and PPh 3 ( 2c ) (P L -C C5H4 , P L ← C C5H4 ) analogues. In contrast, the SNHC and C 5 H 4 neutral fragments of SNHC=C 5 H 4 ( 3 ) prefer to form a dative σ bond (C SNHC → C C5H4 ) and a dative π bond (C SNHC ← C C5H4 ) in their singlet states. The pyridine analogue 1d is quite different from 2c from the bonding and aromaticity point of view. The nucleus-independent chemical shifts of all the abovementioned species ( 1 - 3 ) corresponding to aromaticity have been computed using the gauge-independent atomic orbital approach.

acs omega

Energy Decomposition Analysis Coupled with Natural Orbitals for Chemical Valence and Nucleus-Independent Chemical Shift Analysis of Bonding, Stability, and Aromaticity of Functionalized Fulvenes: A Bonding Insight