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Quantifying Through‐Space Substituent Effects [PDF]

Angewandte Chemie, 2020
AbstractThe description of substituents as electron donating or withdrawing leads to a perceived dominance of through‐bond influences. The situation is compounded by the challenge of separating through‐bond and through‐space contributions. Here, we probe the experimental significance of through‐space substituent effects in molecular interactions and ...
Rebecca J. Burns, Ioulia K. Mati, Kamila B. Muchowska, Catherine Adam, Scott L. Cockroft   +4 more
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The Study of Substituent Effect on Osmabenzene Complexes [PDF]

International Journal of New Chemistry, 2014
The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes
Reza Ghiasi, Roya Ahmadi
doaj   +1 more source

Crystal structure of 7,15-bis(4-tert-butylphenyl)-1,9-dimethylheptazethrene

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C50H44, 1, was synthesized as a derivative of heptazethrene bearing two methyl and two tert-butylphenyl substituents, respectively, at the 1,9- and 7,15-positions.
Sho Kamata, Sota Sato, Jishan Wu, Hiroyuki Isobe   +3 more
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Superelectrophiles and the Effects of Trifluoromethyl Substituents [PDF]

Journal of the American Chemical Society, 2010
Trifluoromethyl-substituted superelectrophiles were generated in superacid (CF(3)SO(3)H), and their chemistry was examined. The strong electron-withdrawing properties of the trifluoromethyl group are found to enhance the electrophilic character at cationic sites in superelectrophiles.
Matthew J, O'Connor, Kenneth N, Boblak, Michael J, Topinka, Patrick J, Kindelin, Jason M, Briski, Chong, Zheng, Douglas A, Klumpp   +6 more
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Suppression of Charge Recombination by Auxiliary Atoms in Photoinduced Charge Separation Dynamics with Mn Oxides: A Theoretical Study

Molecules, 2022
Charge separation is one of the most crucial processes in photochemical dynamics of energy conversion, widely observed ranging from water splitting in photosystem II (PSII) of plants to photoinduced oxidation reduction processes. Several basic principles,
Yu Ohnishi, Kentaro Yamamoto, Kazuo Takatsuka   +2 more
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Dual Substituent Parameter Modeling of Theoretical, NMR and IR Spectral Data of 5-Substituted Indole-2,3-diones

Molecules, 2002
Correlations of AM1 and PM3 theoretical data, 13C-NMR substituent chemical shifts (13C-SCS) and IR carbonyl group wave numbers [ν(C3═O)] were studied using dual substituent parameter (DSP) models for 5-substituted indole-2,3-diones.
Zora Å usteková, Katri Laihia, Walter M.F. Fabian, Erkki Kolehmainen, Mária Å amalíková, Alexander Perjéssy, Hanan A. Radhy, Ghazwan F. Fadhil   +7 more
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Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1,4-pentadienes. Part I. [PDF]

Journal of the Serbian Chemical Society, 2003
The principles of linear free energy relationships were applied to the 13C substituent chemical shifts (SCS) of the carbon atoms in the unsaturated chain of 3-methylene-4-substituted-1,4-pentadienes.
IVAN O. JURANIC, ARMIN DE MEIJERE, GORDANA S. USCUMLIC, SERGEI I. KOZHUSHKOV, ZELJKO VITNIK, NATASA V. VALENTIC   +5 more
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Substituent‐controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing

Aggregate, 2023
We computationally investigated the molecular aggregation effects on the excited state deactivation processes by considering both the direct vibrational relaxation and the S0/S1 surface crossing, that is, the minimum energy conical intersection (MECI ...
Ping‐An Yin, Qi Ou, Qian Peng, Zhigang Shuai   +3 more
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Substituent effects on aromatic interactions in water

Chemical Science, 2023
Measurements using chemical double mutant cycles show that electron-withdrawing groups lead to remarkable increases in the stability of aromatic interactions, and the magnitude of the effect is much larger in water than in chloroform solution.
Tobajas-Curiel, Gloria, Sun, Qingqing, Sanders, Jeremy K. M., Ballester, Pablo, resid: B-6436-2011, Hunter, Christopher A.   +5 more
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Study of Substituent Effect on Properties of Platinum(II) Porphyrin Semiconductor Using Density Functional Theory

Indonesian Journal of Chemistry, 2018
Study of substituent effect on properties of platinum(II) porphyrin had been performed using DFT method. The aim of the study is to investigate the effect of substituent group on the electronic and optical properties of the platinum(II) porphyrin ...
Harno Dwi Pranowo, Fadjar Mulya, Hafiz Aji Aziz, Grisani Ambar Santoso   +3 more
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