Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24791
Abstract: In organic chemistry, Comparative Molecular Field Analysis (CoMFA) can be defined as a regression analysis between reaction outcomes and molecular fields, wherein we can extract and visualize important structural information from the coefficients of the… read more here.
Keywords: regression analysis; steric effects; regression; chemistry ... See more keywords
A real space picture of the role of steric effects in SN2 reactions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26834
Abstract: Within substitution reactions, the Bimolecular Nucleophilic Substitution (SN2) reaction mechanism is one of the most frequently found and studied ones. Among other factors, the easiness of the SN2 pathway is classically considered to be determined… read more here.
Keywords: space picture; sn2 reaction; steric effects; real space ... See more keywords
Analysis of steric effects in DamID profiling of transcription factor target genes.
Sign Up to like & getrecommendations! Published in 2017 at "Genomics"
DOI: 10.1016/j.ygeno.2017.01.006
Abstract: DNA adenine methyltransferase identification (DamID) is an enzymatic technology for detecting DNA regions targeted by chromatin-associated proteins. Proteins are fused to bacterial DNA adenine methyltransferase (Dam) and expressed in cultured cells or whole organisms. Here,… read more here.
Keywords: steric effects; transcription; analysis steric; dna ... See more keywords
Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes.
Sign Up to like & getrecommendations! Published in 2018 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b02592
Abstract: A computational study of the spin-crossover behavior in the family [(CpR)2Mn] (R = Me, iPr, tBu) is presented. Using the OPBE functional, the different electronic and steric effects over the metal's ligand field are studied,… read more here.
Keywords: steric effects; crossover behavior; electronic steric; cpr 2mn ... See more keywords
Modeling Supramolecular Polymerization: The Role of Steric Effects and Hydrophobic Interactions
Sign Up to like & getrecommendations! Published in 2019 at "Macromolecules"
DOI: 10.1021/acs.macromol.9b01435
Abstract: We present a combined experimental–simulation study of self-assembly into one-dimensional filaments. Experimentally, we study amphiphilic AuI-metallopeptides in neutral aqueous media. Our model foc... read more here.
Keywords: steric effects; supramolecular polymerization; modeling supramolecular; role steric ... See more keywords
Regio- and Steric Effects on Single Molecule Conductance of Phenanthrenes.
Sign Up to like & getrecommendations! Published in 2021 at "Nano letters"
DOI: 10.1021/acs.nanolett.1c03565
Abstract: Here, six phenanthrene (the smallest arm-chair graphene nanoribbon) derivatives with dithiomethyl substitutions at different positions as the anchoring groups were synthesized. Scanning tunneling microscopy break junction technique was used to measure their single molecule conductances… read more here.
Keywords: molecule; steric effects; single molecule; regio steric ... See more keywords
Interplay of Steric Effects and Aromaticity Reversals to Expand the Structural/Electronic Responses of Dihydrophenazines.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c12610
Abstract: To gain insights into the coupling of conformational and electronic variables, we exploited steric hindrance to modulate a polycyclic skeleton with a bent conformation in the S0 state and a twisted conformation in the S1… read more here.
Keywords: effects aromaticity; steric effects; interplay steric; dpp dpp ... See more keywords
Steric effects of CN vacancies for boosting CO2 electroreduction to CO with ultrahigh selectivity.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc05764f
Abstract: In the electrochemical reduction of CO2 to CO, controlling the binding of the *COOH intermediate is key to adjusting the selectivity and catalytic activity of the CO product. Herein, we report that CN vacancies were… read more here.
Keywords: steric effects; cooh intermediate; binding cooh; selectivity ... See more keywords
Competitive electronic and steric effects in spin-state modulation of a 3D-Hofmann framework and its extension toward nanoscale
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Materials Chemistry C"
DOI: 10.1039/d3tc00064h
Abstract: Modulating the spin-crossover behaviour in porous coordination polymers is not only an excellent way to address the challenges associated with high-order data storage and processing, but the colour change involved... read more here.
Keywords: steric effects; competitive electronic; spin state; state modulation ... See more keywords