Achieving enhanced ML or RTP performance: alkyl substituent effect on the fine-tuning of molecular packing

2021 ◽  
Author(s):  
Yun Yu ◽  
Yuanyuan Fan ◽  
Can Wang ◽  
Yao Wei ◽  
Qiuyan Liao ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Substituent Effect ◽  
Alkyl Chain ◽  
Alkyl Substituent ◽  
Molecular Packing ◽  
Fine Tuning

By changing the substituted alkyl chain of PIth–C derivatives to well regulate the stacking angles of molecular dimers, and considering the efficient intermolecular interactions, their ML/RTP performance could be well tuned.

Chalcone single crystals with red emission and photodimerization-triggered hopping behavior: the substituent effect and molecular packing effect

CrystEngComm ◽  
2020 ◽  
Vol 22 (18) ◽  
pp. 3110-3114
Author(s):  
Xinrui He ◽  
Jian Zhao ◽  
Zeqing Tan ◽  
Jiaxin Zhao ◽  
Xiao Cheng ◽  
...  
Keyword(s):  
Single Crystals ◽  
Substituent Effect ◽  
Mechanical Response ◽  
Molecular Packing ◽  
Fine Tuning ◽  
Red Emission ◽  
Emission Color ◽  
Packing Effect

Chalcone single crystals with distinctively different emission color and photoinduced mechanical response are designed and fabricated via fine-tuning the donor substituents.

scholarly journals Fine tuning of crystal architecture by intermolecular interactions: synthon engineering

CrystEngComm ◽  
2014 ◽  
Vol 16 (18) ◽  
pp. 3646-3654 ◽  
Author(s):  
Petra Bombicz ◽  
Tobias Gruber ◽  
Conrad Fischer ◽  
Edwin Weber ◽  
Alajos Kálmán
Keyword(s):  
Intermolecular Interactions ◽  
Molecular Packing ◽  
Fine Tuning ◽  
Secondary Interactions

The term “synthon engineering” is introduced for the directed manipulation of the molecular packing architecture including the system of secondary interactions caused by the respectively fine tuned synthons.

Kinetic Study of Hydrolysis of Benzoates. Part XXVI. Variation of the Substituent Effect with Solvent in Alkaline Hydrolysis of Substituted Alkyl Benzoates

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1557-1570 ◽  
Author(s):  
Vilve Nummert ◽  
Mare Piirsalu ◽  
Ilmar A. Koppel
Keyword(s):  
Kinetic Study ◽  
Alkaline Hydrolysis ◽  
Rate Constants ◽  
Substituent Effect ◽  
Substituent Effects ◽  
Alkyl Substituent ◽  
Solvent Parameters ◽  
Substituent Constants ◽  
Hydrolysis Of ◽  
Main Factor

The second-order rate constants k2 (dm3 mol-1 s-1) for the alkaline hydrolysis of substituted alkyl benzoates C6H5CO2R have been measured spectrophotometrically in aqueous 0.5 M Bu4NBr at 50 and 25 °C (R = CH3, CH2Cl, CH2CN, CH2C≡CH, CH2C6H5, CH2CH2Cl, CH2CH2OCH3, CH2CH3) and in aqueous 5.3 M NaClO4 at 25 °C (R = CH3, CH2Cl, CH2CN, CH2C≡CH). The dependence of the alkyl substituent effects on different solvent parameters was studied using the following equations:      ∆ log k = c0 + c1σI + c2EsB + c3∆E + c4∆Y + c5∆P + c6∆EσI + c7∆YσI + c8∆PσI     ∆ log k = c0 + c1σ* + c2EsB + c3∆E + c4∆Y + c5∆P + c6∆Eσ* + c7∆Yσ* + c8∆Pσ* .  ∆ log k = log kR - log kCH3. σI and σ* are the Taft inductive and polar substituent constants. E, Y and P are the solvent electrophilicity, polarity and polarizability parameters, respectively. In the data treatment ∆E = ES - EH2O , ∆Y = YS - YH2O , ∆P = PS - PH2O were used. The solvent electrophilicity, E, was found to be the main factor responsible for changes in alkyl substituent effects with medium. When σI constants were used, variation of the polar term of alkyl substituents with the solvent electrophilicity E was found to be similar to that observed earlier for meta and para substituents, but twice less when σ* constants were used. The steric term for alkyl substituents was approximately independent of the solvent parameters.

How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases

2019 ◽  
Vol 21 (7) ◽  
pp. 4072-4081 ◽  
Author(s):  
Fangjia Fu ◽  
Kang Liao ◽  
Jing Ma ◽  
Zheng Cheng ◽  
Dong Zheng ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Intermolecular Interactions ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Molecular Packing ◽  
Condensed Phases

Intermolecular interactions in terms of molecular packing are crucial for the investigation of the absorption spectra of uracil in different environments.

Intermolecular interactions between a dye and cationic surfactants: Effects of alkyl chain, head group, and counterion

2011 ◽  
Vol 380 (1-3) ◽  
pp. 119-127 ◽  
Author(s):  
Mohammad Rashidi-Alavijeh ◽  
Soheila Javadian ◽  
Hussein Gharibi ◽  
Morteza Moradi ◽  
Ali Reza Tehrani-Bagha ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Cationic Surfactants ◽  
Alkyl Chain ◽  
Head Group

scholarly journals Evolutionary meandering of intermolecular interactions along the drift barrier

2014 ◽  
Vol 112 (1) ◽  
pp. E30-E38 ◽  
Author(s):  
Michael Lynch ◽  
Kyle Hagner
Keyword(s):  
Intermolecular Interactions ◽  
Binding Sites ◽  
Rna Binding ◽  
Fine Tuning ◽  
Evolutionary Divergence ◽  
Sequence Motif ◽  
Cellular Functions ◽  
Mutation Pressure ◽  
Rna Molecules ◽  
The Face

Many cellular functions depend on highly specific intermolecular interactions, for example transcription factors and their DNA binding sites, microRNAs and their RNA binding sites, the interfaces between heterodimeric protein molecules, the stems in RNA molecules, and kinases and their response regulators in signal-transduction systems. Despite the need for complementarity between interacting partners, such pairwise systems seem to be capable of high levels of evolutionary divergence, even when subject to strong selection. Such behavior is a consequence of the diminishing advantages of increasing binding affinity between partners, the multiplicity of evolutionary pathways between selectively equivalent alternatives, and the stochastic nature of evolutionary processes. Because mutation pressure toward reduced affinity conflicts with selective pressure for greater interaction, situations can arise in which the expected distribution of the degree of matching between interacting partners is bimodal, even in the face of constant selection. Although biomolecules with larger numbers of interacting partners are subject to increased levels of evolutionary conservation, their more numerous partners need not converge on a single sequence motif or be increasingly constrained in more complex systems. These results suggest that most phylogenetic differences in the sequences of binding interfaces are not the result of adaptive fine tuning but a simple consequence of random genetic drift.

Side-chain engineering for fine-tuning of molecular packing and nanoscale blend morphology in polymer photodetectors

2017 ◽  
Vol 8 (13) ◽  
pp. 2055-2062 ◽  
Author(s):  
Liuyong Hu ◽  
Wenqiang Qiao ◽  
Xiaokang Zhou ◽  
Jinfeng Han ◽  
Xiaoqin Zhang ◽  
...  
Keyword(s):  
Molecular Packing ◽  
Fine Tuning ◽  
Side Chain ◽  
Side Chains ◽  
Low Bandgap ◽  
Blend Morphology

Enhancing the performance of polymer photodetectors by finely tuning the side chains of low-bandgap polymers.

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