Article
Chemistry, Multidisciplinary
Aidan W. McFord, Craig P. Butts, Natalie Fey, Roger W. Alder
Summary: The study found that Delta G(GA) values can be confidently calculated and vary widely. The values for Me, Et, i-Pr, and t-Bu form a regular series that reflects the steric size of the groups. A model was proposed to explain the effect of the environment on the substituent.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Organic
Yi Sun, Fengjiao Liu, Jacob N. Sanders, K. N. Houk
Summary: The influence of steric effects on the rates of hydrogen atom transfer reactions between oxyradicals and alkanes is explored computationally. The study shows that bulky substituents on the radical significantly affect activation barriers and reaction enthalpies, while substituents on the alkane have little effect. The results suggest that the Evans-Polanyi relationship can still describe the HAT reactions between bulky molecules even when steric repulsion effects become important.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Unai Prieto, Susan Azpeitia, Eider San Sebastian, Zoraida Freixa, Maria A. Garralda, Miguel A. Huertos
Summary: The study reports the selective synthesis of linear silanes from remote alkenes using new silane-thioether bidentate proligands, which were found to affect the activity of tandem reactions depending on the size of the substituent. The isomerization process was identified as the rate-determining step in this catalytic transformation.
Article
Chemistry, Physical
Yanchen Wang, Jiaxin Liu, Aifei Wang, Song Gao, Zihao Li, Junjie Li, Suhao Yan, Suwen Cheng, Zhicheng Song, Yupeng Zhang, Jingjin Dong, Jiupeng Cao, Fangfang Wang, Wei Huang, Tianshi Qin
Summary: Optical image encryption technology provides valuable applications in information storage and protection by controlling emission using specific wavelengths. In this study, sandwiched heterostructural nanosheets consisting of perovskite frameworks and polycyclic aromatic hydrocarbons were investigated. These nanosheets exhibited blue emissions under UVA-I irradiation, but showed different photoluminescent properties under UVA-II. The emission in Tp-PSK was attributed to fluorescence resonance energy transfer, while photoquenching was observed in Py-PSK due to competitive absorption. The unique photophysical features of these nanosheets in a narrow UV window were exploited for optical image encrypting.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Nebal Alassad, Noy B. Nechmad, Ravindra S. Phatake, Ofer Reany, N. Gabriel Lemcoff
Summary: In this study, the structure, latency, and activity of twelve sulfur-chelated ruthenium precatalysts were investigated by varying their ligand shell. The results revealed that different ligand shells and activation stimuli significantly influenced the catalytic efficiency for different substrate types. In addition, light irradiation was found to promote cis/trans or trans/cis-dihalo isomerization, but did not activate otherwise inactive catalysts.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Organic
Henrik F. Koenig, Lars Rummel, Heike Hausmann, Jonathan Becker, Jan M. Schuemann, Peter R. Schreiner
Summary: In this study, we investigated the actual steric effects of commonly used silyl groups in cyclooctatetraene (COT) molecules through experimental and computational methods. We found that the interactions between silyl groups greatly affect the stability of the molecular configuration.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Organic
Poomsith Thangsan, Thanya Rukkijakan, Bongkotrat Thanaussavadate, Kanyapat Yiamsawat, Jakkapan Sirijaraensre, Kevin P. P. Gable, Pitak Chuawong
Summary: Alkylphenylacetylene derivatives were synthesized and used in the Larock heteroannulation reaction to investigate the steric influence on regioselectivity. The results showed that large alkyl groups favored the formation of 2-alkyl-3-phenylindole products, while smaller alkyl groups preferred 3-alkyl-2-phenylindole. Various steric parameters, especially Charton values, exhibited good correlations with the regioisomeric product ratios.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Christopher M. Caroff, Brian J. Bellott, Connor I. Daly, Scott R. Daly, Andrew C. Dunbar, Justin L. Mallek, Mark A. Nesbit, Gregory S. Girolami
Summary: This article describes the syntheses of a series of sodium aminodiboranate salts with different substituents on nitrogen. The compounds were characterized by NMR spectroscopy, IR spectroscopy, and crystallographic studies. The presence of rare ether ligands bridging between two metal ions was observed in one of the structures. The study discusses the structural and spectroscopic trends as a function of the nitrogen substituents.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Bo Li, Hui Xu, Yanfeng Dang, K. N. Houk
Summary: Comprehensive computational studies were conducted to investigate the mechanisms of enantioselective Cu/Pd and stereodivergent Cu/Ir dual-catalytic syntheses of alpha,alpha-disubstituted alpha-amino acids (alpha-AAs). The results demonstrate how ligand-encoded chiral information is transferred to the alpha-/beta-sites of the resulting alpha-AAs and how the mode of regio-/stereoselection is altered by differences in transition-metal-stabilized coupling partners.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Chengxi Li, Xue Jin, Jianlei Han, Tonghan Zhao, Pengfei Duan
Summary: This article discusses the circularly polarized luminescence (CPL) activity of chiroptical materials, emphasizing the importance of increasing the dissymmetry factor glum value. Recent studies have shown that amplification of glum value can be achieved in hybrid donor-acceptor systems, providing new insights for the development of highly efficient CPL materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Multidisciplinary Sciences
Jung-Eun Cha, Won Jae Cho, Jeemin Hwang, Dong-Jun Seo, Young-Woo Choi, Won Bae Kim
Summary: In this study, FL-SPES was investigated as a cathodic binder to improve fuel cell performance by increasing oxygen diffusion in the cathode. The gas permeability of FL-SPES was approximately three times higher than that of BP-SPES, leading to improved gas transfer and ultimately enhanced fuel cell performance.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Yue Luo, Xiujuan Chen, Zuo Xiao, Shengjian Liu, Meizhen Yin, Liming Ding
Summary: In this study, a copolymer donor C1 based on a fused-ring unit phenanthro[9,10-c][1,2,5]thiadiazole (PT) was developed for 2D1A ternary organic solar cells, leading to an improved power conversion efficiency of 16.32% by deepening the HOMO of donor side, enhancing light absorption from N3, balancing hole/electron transport, and optimizing film mophogolgy.
MATERIALS CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Yang Gao, Xiaodong Wu, Rui Ran, Zhichun Si, Ziran Ma, Baodong Wang, Duan Weng
Summary: This study investigated the effect of MoOx on the dispersion of vanadia with different loadings using various analysis methods. The results showed that the addition of MoOx enhanced the polymerization of VOx and the activity of SCR reaction at low loadings, but led to a decline in activity at high loadings.
APPLIED SURFACE SCIENCE
(2022)
Article
Computer Science, Interdisciplinary Applications
Jie Ding, Zhongming Wang, Shenggao Zhou
Summary: In this study, ion transport was investigated by modifying the PNP equations to account for steric interactions and Born solvation effects that can cause strong convection. The modified equations were solved using a first-order in time scheme that is proven to be energy dissipative unconditionally. Numerical tests confirmed the accuracy and properties of the developed scheme, showing higher accuracy than conventional schemes in tests with strong convection.
JOURNAL OF COMPUTATIONAL PHYSICS
(2023)
Article
Chemistry, Physical
Safa Khemissi, Arnau Perez Salvador, Ha Vinh Lam Nguyen
Summary: The microwave spectrum of 2,3-dimethylfluorobezene was analyzed to determine the torsional barriers of methyl groups at different positions. It was found that the meta-methyl group can sense the presence of the ortho-methyl group, possibly due to electrostatic effects.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Inorganic & Nuclear
Kristian L. Mears, Leanne G. Bloor, David Pugh, Abil E. Aliev, Caroline E. Knapp, Claire J. Carmalt
INORGANIC CHEMISTRY
(2019)
Article
Chemistry, Inorganic & Nuclear
Kristian L. Mears, Malavika A. Bhide, Caroline E. Knapp, Claire J. Carmalt
Summary: The study synthesized and investigated the coordination chemistry of amidoenoate complexes of aluminium and gallium, exploring their suitability as precursors and isolating various alkyl metal amidoenoate precursors. These complexes were used for aerosol assisted chemical vapour deposition (AACVD) to deposit thin films of either amorphous Al2O3 or Ga2O3, which were subsequently annealed at 1000 degrees C for improved crystallinity. The films were characterized by various analytical techniques.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Kristian L. Mears, Cary R. Stennett, James C. Fettinger, Petra Vasko, Philip P. Power
Summary: A series of alkali metal 1-adamantoxide complexes were synthesized, and it was found that only one out of three HOAd(1) molecules was reduced. X-ray diffraction study of the sodium derivative revealed the structure with two unreduced HOAd(1) donors and one reduced alkoxide. This is the first example of alkali metal reduction of an alcohol inhibited by London dispersion effects.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Wenxing Zou, Markus Bursch, Kristian L. Mears, Cary R. Stennett, Ping Yu, James C. Fettinger, Stefan Grimme, Philip P. Power
Summary: The reaction between {LiC6H2-2,4,6-Cyp(3).Et2O}(2) and SnCl2 generates a mixture of {Sn(C6H2-2,4,6-Cyp(3))(2)}(2) and {Sn(C6H2-2,4,6-Cyp(3))(2)}(3). The equilibrium between 2 and 3 is influenced by temperature and the conversion of 3 to 2 is an endergonic process. Computational studies reveal that dispersion interactions play a crucial role in determining the stability of 3 and 2, with 3 being more stable due to higher DED stabilization energy.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Shreya Mrig, Malavika A. Bhide, Ye Zhou, Nils Stanton, Jingyan Wang, Samuel P. Douglas, Henry R. Tinker, Kristian L. Mears, Clare M. Bakewell, Caroline E. Knapp
Summary: The field of printed electronics aims to lower processing temperatures for flexible substrates. This study investigated the thermal decomposition properties of copper(II) formate compounds with different steric bulk to assess their suitability for ink formulations. The results showed that spin coating and inkjet printing of the selected compounds resulted in highly conductive copper device interconnects, enabling the formation of functional circuits.
Article
Chemistry, Multidisciplinary
Kristian L. Mears, Bronson Ruiz, Gia-Ann Nguyen, Wenxing Zou, James C. Fettinger, Philip P. Power
Summary: Half a century after the photolytic disproportionation of Lappert's dialkyl stannylene SnR2, R = CH(SiMe3)(2) (1) gave the persistent trivalent radical [SnR3], the characterization of the corresponding Sn(i) product, SnR is now described. It was isolated as the hexastannaprismane Sn6R6 (2), from the reduction of 1 by the Mg(i)-reagent, Mg(BDIDip)(2) (BDI = (DipNCMe)(2)CH, Dip = 2,6-diisopropylphenyl).
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Kristian L. Mears, Michelle A. Kutzleb, Cary R. Stennett, James C. Fettinger, Derrick C. Kaseman, Ping Yu, Petra Vasko, Philip P. Power
Summary: The fragmentation reactions of complex [B(beta-pinane)(3)] and its analogues were studied. It was found that the stereochemistry of the terpene greatly affects the London dispersion interactions.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Malavika A. Bhide, Kristian L. Mears, Claire J. Carmalt, Caroline E. Knapp
Summary: Various thiosemicarbazide compounds were synthesized and used to prepare a series of heteroleptic complexes through reactions with other compounds. Some of these compounds can also serve as precursor materials for the deposition of buffer layers in thin film photovoltaic devices.
Article
Chemistry, Multidisciplinary
Kristian L. Mears, Cary R. Stennett, Elina K. Taskinen, Caroline E. Knapp, Claire J. Carmalt, Heikki M. Tuononen, Philip P. Power
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2020)
Meeting Abstract
Chemistry, Multidisciplinary
Caroline Knapp, Henry Tinker, Ye Zhou, Malavika Bhide, Samuel Douglas, Kristian Mears
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Caroline Knapp, Henry Tinker, Ye Zhou, Malavika Bhide, Samuel Douglas', Kristian Mears
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Kristian Mears, Caroline Knapp, Claire Carmalt
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Meeting Abstract
Chemistry, Multidisciplinary
Kristian Mears, Caroline Knapp, Claire Carmalt
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)