Article
Chemistry, Physical
Iryna Knysh, Ivan Duchemin, Xavier Blase, Denis Jacquemin
Summary: This study presents a benchmark investigation of excited state potential energy surfaces using various theoretical models, focusing on 4-(dimethylamino)benzonitrile as a paradigmatic system. The results demonstrate that the BSE/GW approach can accurately reproduce the topology of the potential energy surfaces and predict vertical transition energies in good agreement with coupled cluster methods. Additionally, the BSE method is able to accurately describe solvent-induced changes in the excited states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Dora Voeroes, Andrea Angeletti, Cesare Franchini, Sebastian Mai, Leticia Gonzalez
Summary: In this study, the adsorption properties of 4-(N,N-dimethylamino)-4'-nitrostilbene (DANS) on amorphous silica glass were investigated using DFT calculations. The results show that hydrogen bonding and O-Hpi interactions play a critical role in adsorption, and both isomers of DANS favor parallel orientations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biotechnology & Applied Microbiology
Zishuai An, Bing Cao, Junzhe Zhang, Baihong Zhang, Chengqian Zhou, Xianglong Hu, Wenli Chen
Summary: Nanomaterials have been widely studied for their potential to become the new generation of nanocarriers in gene transfection. This study focuses on the application of Poly (2-(N,N-dimethylamino) ethyl methacrylate) (PDMAEMA) as a gene carrier in plant cells. The results show that PDMAEMA has the ability to efficiently deliver DNA in plant cells with lower cytotoxicity compared to polyethylenimine (PEI). This work provides new ideas and more effective methods for plant transformation.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2022)
Article
Chemistry, Physical
Robin Grotjahn
Summary: The recently constructed local hybrid functional RSLH omega LH23ct-sir shows excellent performance in the benchmark problem of amino group twist and charge-transfer, and significantly improves errors for triplet excitation energies.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Marco Mellado, Rafaela Sariego-Kluge, Franco Valdes-Navarro, Rodrigo Sanchez-Gonzalez, Mauricio Fuentealba, Manuel A. Bravo, Luis F. Aguilar
Summary: The study synthesized a new pyrimidine core compound from chalcone, with fluorescence properties strongly influenced by solvent polarity. Quantum yields were notably higher in toluene and CH2Cl2, likely due to their high optical density.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Engineering, Electrical & Electronic
Tianhua Wang, Kai Xu, Guanjun Wang, Qibo Wang, Rui Chen, Jinkang Ma, Lifeng Cao, Bing Teng
Summary: This paper reports the growth and optical properties of DSTMS crystals in the terahertz range, as well as the internal defects and intermolecular interactions revealed by synchrotron radiation and Hirshfeld analysis. The generation and conversion efficiency of terahertz waves in DSTMS crystals are studied experimentally and theoretically.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Polymer Science
A. Habib, M. M. Metwally, T. Fahmy
Summary: In this study, P(VDF-HFP)/DAST composites with different concentrations of DAST dye were prepared and the crystal structure and optical properties were investigated. The results showed that increasing the content of DAST dye improved the beta-phase content and reduced the optical band gap, making it suitable for efficient energy conversion systems and solar cells. Additionally, the optical parameters and piezoelectric properties of the composites were found to be dependent on the DAST dye.
Article
Optics
Rui Chen, Kai Xu, Guanjun Wang, Zhiwei Zhang, Lifeng Cao, Bing Teng
Summary: This study investigates the optical and electronic properties of a pyridinium-based NLO crystal called DOST, which exhibits a strong second harmonic generation response and a small bandgap. The results suggest its potential applications in nonlinear optical fields.
Article
Chemistry, Physical
Feng Gao, Senhao Lei, Huihui Li, Shengming Chen, Shuixing Wu, Jiyang Li, Fuxiang Wang, Qinhe Pan
Summary: Fluorescent molecules confined in metal-organic framework UiO-66 show color change in fluorescence, making it a promising drug carrier for monitoring drug release.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
M. K. Srinatha, Ayesha Zeba, Anjali Ganjiwale, Ashwathanarayana Gowda, Gurumurthy Hegde, Mohamed Alaasar, G. Shanker
Summary: The study explores the self-assembly and behaviors of three new dimer series in liquid crystal phases, investigating the impact of lateral groups through experiments and simulations.
Article
Chemistry, Physical
S. John Sundaram, A. Antony Raj, R. Jerald Vijay, M. Jaccob, P. Sagayaraj
Summary: This article investigates the nucleation and growth kinetics of the organic ionic compound DAAS in different solvents to improve its crystal growth, analyzing the structural properties and vibration modes contributing to crystal growth. The linear optical properties of DAAS at molecular level, liquid and solid phases are studied using density functional theory and UV-Visible spectroscopy, while the nonlinear optical properties are predicted using density function theory and Kurtz powder test. Comparisons are made regarding the thermal stability of DAAS with other highly nonlinear optical stilbazolium derivatives.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Kyle A. Mason, Adam C. Pearcy, Zachary A. Christensen, Isaac K. Attah, Michael Meot-Ner (mautner), M. Samy El-Shall
Summary: The stepwise hydration of the benzonitrile radical cation with water molecules has been investigated, revealing the formation of a new class of clusters.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Fei You, Tianhua Wang, Qibo Wang, Lifeng Cao, Degao Zhong, Shaohua Ji, Lun Hao, Bing Teng, Jie Tang
Summary: The experimental results show that stable growth of large and crack-free DAST crystals can be achieved using the seed crystal fixing method, with high quality crystals obtained at lower solution concentrations and reasonable growth speeds. THz waves were generated based on these crystals using the DFG method, with tunable waves in a broad range and high energy conversion efficiency. The single-pulse energy of the DAST crystal was also found to vary with crystal thickness, with crystals of 140 µm thickness having high single-pulse energy. Additionally, various properties and spectra of the crystalline samples were investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Engineering, Electrical & Electronic
Thirumuruganantham Sivakumar, Arivazhagan Logeswari, Munusamy William Carry, Jeyaperumal Kalyana Sundar, Munisamy Kalpana
Summary: Second-order nonlinear active metal-organic CdSO4 (1 and 3%)-doped DAST (CdS-DAST) single crystals were grown using the low-cost slow evaporation method. The crystals have a monoclinic structure with non-centrosymmetric space group Cc, confirmed by crystallography. The presence of Cd2+ ions in the DAST crystal was confirmed by energy-dispersive X-ray analysis. The CdS-doped DAST crystals show enhanced nonlinear activity and higher second harmonic generation (SHG) compared to pristine DAST, making them suitable for developing photonic devices.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Materials Science, Multidisciplinary
A. Subashini, V. Veeramani, K. Thamaraiselvi, Aurelien Crochet, Priya Rose, Reji Philip, R. Ramesh Babu, K. Ramamurthi
Summary: Benzylideneaniline compounds BBFA and BBMOA were synthesized and characterized in terms of crystal structure, functional groups, thermal properties, optical performance, and biological activities through various experiments in this study.
Article
Chemistry, Physical
Jun Wang, Bo Durbeej
Summary: A study on the impact of thermal motion on the excitation energies of astaxanthin found that thermal fluctuations can cause a significant shift in the excitation energy. It is concluded that thermal motion can have a large effect on the excitation energies of conjugated systems, even for molecules with distinct potential-energy minima.
Article
Chemistry, Multidisciplinary
Jakub Wagner, Paola Zimmermann Crocomo, Michal Andrzej Kochman, Adam Kubas, Przemyslaw Data, Marcin Lindner
Summary: In this study, the synthesis and characterization of curved and fully conjugated nitrogen-doped PAHs were reported. By modifying the structure of the electron-accepting moiety, the luminescence mechanism was switched between TADF and RTP, and the overall PLQY was tuned in the range of 9% to 86%. Solid-state OLED devices were constructed, achieving a high external quantum efficiency.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Krzesimir Korona, Michal Terlecki, Iwona Justyniak, Michal Magott, Jan Zukrowski, Arkadiusz Kornowicz, Dawid Pinkowicz, Adam Kubas, Janusz Lewinski
Summary: Paddlewheel-type binuclear complexes with metal-metal bonding have attracted widespread interest due to their electronic structures and potential applications. In this study, the molecular and electronic structures of diiron(II,II) complexes with different ligands were explored, providing insight into the factors controlling their ground-state electronic configuration and structural diversity.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Organic
Peter Pal Kalapos, Peter J. Mayer, Tamas Gazdag, Attila Demeter, Baswanth Oruganti, Bo Durbeej, Gabor London
Summary: This study reports on the synthesis and spectroscopic characterization of diarylethene-based molecular switches that can tune (anti)aromaticity through reversible photoswitching. By replacing the aryl core in one switch with a different group, the formation of an unwanted side-product can be efficiently suppressed, leading to improved efficiency of the photoswitch.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Editorial Material
Chemistry, Organic
Henrik Ottosson, Bo Durbeej, Miquel Sola
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Environmental Sciences
Kumar Sarang, Tobias Otto, Sahir Gagan, Krzysztof Rudzinski, Thomas Schaefer, Martin Brueggemann, Irena Grgic, Adam Kubas, Hartmut Herrmann, Rafal Szmigielski
Summary: Plants under stress emit Green Leaf Volatiles (GLVs), which may clarify uncertainties in secondary organic aerosol (SOA) budget. In this study, we investigated the aqueous photo-oxidation products of three abundant GLVs induced by center dot OH radicals. Advanced mass spectrometry techniques were used to analyze the reaction samples. The results suggest the potential formation of aqueous SOA and provide insight into the formation mechanism and structures of the identified oxidation products.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Nanoscience & Nanotechnology
Jakub Wagner, Dharmendra Kumar, Michal Andrzej Kochman, Tomasz Gryber, Magdalena Grzelak, Adam Kubas, Przemyslaw Data, Marcin Lindner
Summary: A novel design of N-doped polycyclic aromatic hydrocarbons (PAHs) with D-A-D electronic structure for thermally activated delayed fluorescence (TADF) emitters was developed, which enhances the charge-transfer property and decreases the delayed fluorescence lifetime. The N-doped PAHs showed excellent photoluminescence quantum yield and high external quantum efficiency in OLEDs, with a maximum value of 21.9% and remarkable luminance values ranging from 20,000 to 30,100 cd/m2.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Enrique M. Arpa, Sven Stafstrom, Bo Durbeej
Summary: This study proposes a simple design for achieving unidirectional photogearing through a stereochemical approach, which has been successfully tested using quantum-chemical modeling. The study provides new insights for the through-space transmission of the double-bond rotary motion of light-driven molecular motors.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Javier Corpas, Miguel Gomez-Mendoza, Enrique M. Arpa, Victor A. de la Pena O'Shea, Bo Durbeej, Juan C. Carretero, Pablo Mauleon, Ramon Gomez Arrayas
Summary: This article demonstrates the synthesis of stereodivergent tetrasubstituted beta-boryl acrylates through iterative dual-metal and energy transfer catalysis. The reluctance of electron-deficient internal alkynes to undergo catalytic carboboration has been overcome through cooperative Cu/Pd-catalysis, while an Ir complex acts as a versatile sensitizer for photoisomerization of the resulting sterically crowded alkenes.
Article
Chemistry, Physical
Enrique M. Arpa, Bo Durbeej
Summary: Excited-state aromaticity (ESA) and antiaromaticity (ESAA) are well-established concepts in explaining the photophysical properties and reactivities of cyclic, conjugated molecules. In this study, a new parameterization of the harmonic oscillator model of aromaticity (HOMA) called HOMER is presented for the T-1 state of carbocyclic and heterocyclic compounds. The results demonstrate that HOMER provides a superior description of ESA and ESAA compared to the original HOMA scheme, and can be used for predictive modeling of ESA and ESAA at different levels of theory.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Wojciech Derkowski, Dharmandra Kumar, Tomasz Gryber, Jakub Wagner, Maja Morawiak, Michal Andrzej Kochman, Adam Kubas, Przemyslaw Data, Marcin Lindner
Summary: We synthesized and characterized a series of donor-acceptor TADF emitters with a new architecture, where the donor and dibenzazepine-based acceptor moieties are spatially separated by a phenylene linker in a V-shaped arrangement. This spatial separation and electronic decoupling result in low singlet-triplet energy gaps and promote efficient exciton up-conversion.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Krzysztof Bartkowski, Paola Zimmermann Crocomo, Michal Andrzej Kochman, Dharmandra Kumar, Adam Kubas, Przemyslaw Data, Marcin Lindner
Summary: Subtle structural modifications enable the development of high-efficiency emitters for HF OLED devices.
Article
Chemistry, Physical
Michal Andrzej Kochman, Tomasz Gryber, Bo Durbeej, Adam Kubas
Summary: In this study, the excited-state dynamics of furylfulgides were modeled using nonadiabatic molecular dynamics simulations, revealing that the two isomers of furylfulgides exhibit markedly different photochemical behavior. The E-alpha isomer predominantly undergoes photocyclisation, while the E-beta isomer undergoes efficient E -> Z photoisomerisation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Enrique M. Arpa, Bo Durbeej
Summary: The common approach of investigating the impact of aromaticity on excited-state proton transfer by examining the (anti)aromatic character of reactants and products alone is questioned in this study. Modelling reactions involving 2-pyridone reveals that energy barriers can be significantly influenced by transient changes in aromaticity, which are not accounted for in this approach, especially when the photoexcited state interacts with a second excited state. Overall, the modelling identifies a pronounced effect that has been overlooked by most studies on this topic.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)