Claudia

Hi @LatinXChem I present my research on conductive polymers using computational methods, titled 'Polaron Formation in PDTODT Oligomers Studied via Advanced DFT Analysis.' #LatinXChem24 #LatinXChemComp #Comp074 #compchem

Congratulations to @LeoLugoF from @UdeGuanajuato on winning an honorable mention in the #LatinXChemComp category.🏆We congratulate Leonardo on this remarkable achievement.

@TripletStateGuy @LatinXChem Sure! The structure type affects polaron localization/delocalization, and this, along with other factors like chain bending, influences the conductivity of polymers. Understanding the mechanism of charge transport is important for improving the properties of conducting polymers.

@Claudia_ToBez @LatinXChem Nice, could you summarize the key take-home message from this study?

Hi @LatinXChem I present my research on conductive polymers using computational methods, titled 'Polaron Formation in PDTODT Oligomers Studied via Advanced DFT Analysis.' #LatinXChem24 #LatinXChemComp #Comp074 #compchem

@casaltmrn @LatinXChem This higher loss of electronic density is a descriptor for the self-trapped charge, and this descriptor, along with the Wiberg bond index to observe the change from benzoid to quinoid structures, helps to identify where the polaron resides!

@Claudia_ToBez @LatinXChem Hi Claudia, nice work! You show a plot of charge difference versus fragment. How do you compute the charge difference? Also, it is interesting that the charge difference is higher in fragments 2 and 3. What do those fragments relate to? Do you have insights on why this happens?

@casaltmrn @LatinXChem Hi Mariana, Thank you! The charge difference refers to the oxidized state minus the neutral state, allowing us to observe how the electronic density changes. A higher charge difference indicates a greater loss of electronic density.

Hello @LatinXChem, this is my work "Water Reduction by bisborylphosphine (BPB) and borylphosphine (BP) FLPs: Reaction Mechanism and Energy Barrier Differences." #LatinXChemComp #LatinXChem24 #Comp127 #DFT #Boron

Hi! @LatinXChem , presenting my research work in the field of computational chemistry titled "Stabilization of anions in inclusion complexes through sigma hole" at #LatinXChem24 #LatinXChemComp #Comp099 #DFT #compchem #Gaussian

@icorraluam @LatinXChem Hi! Thank you! You are right, q stands for the charge. The stability of the wavefunction is to study if the triplet or singlet state is preferred for q=2. From NBO analysis it was obtained the natural charge, as well as the Wiberg bond index.

@Claudia_ToBez @LatinXChem Hi Claudia, Nice poster! Does q stand for the charge? What is the point of undertaking a wavefunction stability analysis? What do you learn from the NBO analysis in this work? Thanks

Hi @LatinXChem, presenting my work 'Stereoselective Synthesis of Indane-fused γ-Spirolactams' part of my master thesis in the group of @marcoshrdz at @iquimicaunam #LatinXChemOrg #Org053 #LatinXChem24

@GustavMondragon @LatinXChem Hola Gus, gracias! Sobre tu pregunta, pienso que sería un acercamiento interesante, para poder estudiar oligomeros más grandes y comparar mejor la formación del polaron, pero MD es una técnica con la que estoy menos familiarizada, me gustaría intentarlo en un futuro

@Claudia_ToBez @LatinXChem Hola Clau, interesante póster :) las estructuras que muestras son grandes, y debido a ello, más de una conformación puede estar contribuyendo a la localización/deslocalización de polarones. ¿Han pensado en usar MD para estudar efectos dinámicos en estas estructuras?

@panchajaviera @LatinXChem We are considering studying the interaction of the oligomers with a solvent explicitly later on. For now, we are more focused on an overall comparison of polaron formation in the different structures, and the implicit solvent helps to avoid overestimating the polaron.

@Claudia_ToBez @LatinXChem Thanks for that! Have you considered using DCM explicitly in your calculations?

@panchajaviera @LatinXChem Second, regarding the use of PCM: it was to account for the presence of the solvent in polaron formation. Initially, we tried SMD and CPCM. SMD gave results that were not very appropriate for what we expected, and the difference with CPCM was small. In the end we went with PCM.

@Claudia_ToBez @LatinXChem Hi Claudia! Why did you use the PCM solvation model, and which liquid did you use? This is not detailed in the poster.

So proud of Claudia Torres and the fantastic work she’s doing on the electronic structure of organic conductive polymers! Congrats!