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Aromatic amide foldamers with highly predictable conformations possess the potential of application in the fields of stereoselective recognition, charge transport and catalysis, whose conformations are commonly limited by the intramolecular hydrogen bonding between amide groups and hydrogen-bonding receptors. Herein, on the basis of the de-shielding effect of carbonyl groups on β-protons, we develop a new method for detecting intramolecular hydrogen bonds of aromatic amide compounds. The solvent...
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#1Suryakanti Debata (IITs: Indian Institutes of Technology)H-Index: 3
#2Smruti Ranjan Sahoo (IITs: Indian Institutes of Technology)H-Index: 4
Last. Sridhar Sahu (IITs: Indian Institutes of Technology)H-Index: 4
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In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds. These dimeric-PDIs are formed by joining two separate PDI-units along their bay positions through ring fusion with pyrene, coronene and their N-doped counterparts. The bridging type has a significant steric effect at the annulation positions and controls the molecular geometry, ...
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#1Yanwei Wang (Chongqing University)H-Index: 8
Last. Yu Wang (Chongqing University)H-Index: 33
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#1Steven M. Maley (BYU: Brigham Young University)H-Index: 2
#2Jesse Melville (BYU: Brigham Young University)
Last. Daniel H. Ess (BYU: Brigham Young University)H-Index: 35
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Quasiclassical trajectory analysis is now a standard tool to analyze non-minimum energy pathway motion of organic reactions. However, due to the large amount of information associated with trajectories, quantitative analysis of the dynamic origin of reaction selectivity is complex. For the electrocyclic ring opening of cyclopropyl radical, more than 4000 trajectories were run showing that allyl radicals are formed through a mixture of disrotatory intrinsic reaction coordinate (IRC) motion as wel...
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Redox reactions are crucial to biological processes that protect organisms against oxidative stress. Metalloenzymes, such as peroxidases which reduce excess reactive oxygen species into water, play a key role in detoxification mechanisms. Here we present the results of a polarizable QM/MM study of the reduction potential of the electron transfer heme in the cytochrome c peroxidase of Nitrosomonas europaea. We have found that environment polarization does not substantially affect the computed val...
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Among the various carbon capture and storage (CCS) technologies, direct air capture (DAC) of CO2 by engineered chemical reactions on suitable adsorbents has attained more attention in recent times. Guanidine (G) is one of such promising adsorbent molecules for CO2 capture. Recently Lee et al. reported an interaction energy (ΔE) -5.5 kcal/mol for the G…CO2 complex at CCSD(T)/CBS level which was one of the best noncovalent interaction observed for CO2 among several functional molecules. Here we sh...
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