Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acid
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27004
Abstract: The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes [TiCl2(L1)2] (I) and [ZrO(L1)2] (II) (where L1 = Potassium phenylacetohydroxamate = C6H5CH2CONHOK) computed by B3LYP/6‐311++G(d,p) method has shown these to be distorted octahedral and square… read more here.
Keywords: spectroscopy; reactivity descriptors; molecular geometry; geometry ... See more keywords
Alternating terpolymers based on tunable Bi-donors with manipulating energy levels and molecular geometry
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Research in Chinese Universities"
DOI: 10.1007/s40242-017-6322-8
Abstract: Three novel regular acceptor-donor1-acceptor-donor2(A-D1-A-D2) terpolymers were prepared via embedding a second donor(D2) unit into the traditional D-A backbone to manipulate the energy levels and molecular geometry with no complex synthesis or solubility loss. In these… read more here.
Keywords: molecular geometry; unit; geometry; levels molecular ... See more keywords
Propeller-Shaped Acceptors for High-Performance Non-Fullerene Solar Cells: Importance of the Rigidity of Molecular Geometry
Sign Up to like & getrecommendations! Published in 2017 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.6b04287
Abstract: This paper describes the synthesis and application of βTPB6 and βTPB6-C as electron acceptors for organic solar cells. Compound βTPB6 contains four covalently bonded PDIs with a BDT-Th core at the β-position. The free rotation… read more here.
Keywords: molecular geometry; geometry; tpb6 ptb7; tpb6 ... See more keywords
Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01292
Abstract: Recently, selected configuration interaction (SCI) methods that enable calculations with several tens of active orbitals have been developed. With the SCI subspace embedded in the mean field, molecular orbitals with an accuracy comparable to that… read more here.
Keywords: adaptive sampling; molecular geometry; geometry optimization; geometry ... See more keywords
Engineering of Molecular Geometry in Bottlebrush Polymers
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DOI: 10.1021/acs.macromol.9b00845
Abstract: Bottlebrush polymers are large cylindrical macromolecules, where a molecular “width” emerges from a large number of side chains densely attached to a central backbone. The lengths of these grafted side chains exert indirect control over… read more here.
Keywords: molecular geometry; engineering molecular; bottlebrush polymers; geometry ... See more keywords
Precisely Encoding Geometric Features into Discrete Linear Polymer Chains for Robust Structural Engineering.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c09575
Abstract: Molecular shape is an essential parameter that regulates the self-organization and recognition process, which has not yet been well appreciated and exploited in block polymers due to the lack of precise and efficient modulation methods.… read more here.
Keywords: molecular geometry; geometric features; geometry; side ... See more keywords
The role of visuospatial thinking in students’ predictions of molecular geometry
Sign Up to like & getrecommendations! Published in 2021 at "Chemistry Education Research and Practice"
DOI: 10.1039/d0rp00354a
Abstract: Visuospatial thinking is considered crucial for understanding of three-dimensional spatial concepts in STEM disciplines. Despite their importance, little is known about the underlying cognitive processing required to spatially reason and the varied strategies students may… read more here.
Keywords: visuospatial thinking; predictions molecular; geometry; molecular geometry ... See more keywords
Effect of molecular geometry and extended conjugation on the performance of hydrogen-bonded semiconductors in organic thin-film field-effect transistors
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Materials Chemistry C"
DOI: 10.1039/d1tc01328a
Abstract: A general synthetic method has been used for the condensation of the 7-azaindole substructure at both extremes of centrosymmetric fused polyheteroaromatic systems. Four different aromatic spacers (benzene, naphthalene, anthracene and pyrene) that modify the molecular… read more here.
Keywords: organic thin; hydrogen; geometry; molecular geometry ... See more keywords
Molecular geometry and the photophysics of thermally activated delayed fluorescence: the strange case of DMAC-py-TRZ
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Materials Chemistry C"
DOI: 10.1039/d2tc05213j
Abstract: We present the synthesis, optoelectronic characterization, and a detailed theoretical study of DMAC-py-TRZ, a novel, efficient TADF emitter. This compound is a structural relative of the well-known TADF compound DMAC-TRZ,... read more here.
Keywords: dmac trz; geometry photophysics; molecular geometry; geometry ... See more keywords
Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization
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DOI: 10.1371/journal.pone.0186816
Abstract: The success of medical threatments with DNA and silencing interference RNA is strongly related to the design of efficient delivery technologies. Cationic polymers represent an attractive strategy to serve as nucleic-acid carriers with the envisioned… read more here.
Keywords: molecular geometry; flexibility; geometry; flexibility charge ... See more keywords