Results 201 to 210 of about 33,865 (256)

Vertical electron affinities in substituted trimethylsilanes

Journal of Organometallic Chemistry, 1997
Abstract The gas-phase negative electron affinities obtained by means of electron transmission spectroscopy (ETS) in the series (CH3)3SiX (with X = I, Br, Cl, Si(CH3)3, SCH3, OCH3, N(CH3)2, CH3) are compared. The electron-acceptor properties of these compounds increase when the substituent contains third-row (or heavier) elements.
MODELLI A, SCAGNOLARI F, DISTEFANO, Giuseppe, DAL COLLE, Maurizio   +3 more
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Electron affinities of cyano-substituted ethylenes

Molecular Physics, 2001
Electron affinities of ethylene and six cyano-substituted ethylenes (cyanoethylene, 1, 1-dicyanoethylene, cis-1, 2-dicyanoethylene, trans-1, 2-dicyanothylene, tricyanoethylene, and tetracyanoethylene) were determined using six different density functional or hybrid Hartree-Fock/density functional methods. Equilibrium geometries and harmonic vibrational
NICOLE R. BRINKMANN, JONATHAN C. RIENSTRA-KIRACOFE, HENRY F. SCHAEFER   +2 more
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Electrophile Affinity: A Reactivity Measure for Aromatic Substitution

Journal of the American Chemical Society, 2009
The reactivity and regioselectivity of the electrophilic chlorination, nitration, and alkylation of benzene derivatives were rationalized by comparing literature data for the partial rate factors (ln f) for these S(E)Ar processes with theoretical reactivity parameters.
Gergana, Koleva, Boris, Galabov, Judy I, Wu, Henry F, Schaefer, Paul von R, Schleyer   +4 more
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Potential thyroliberin affinity labels. 1. Chloroacetyl-substituted phenylalanylpyrrolidines

Journal of Medicinal Chemistry, 1981
Six analogues of thyroliberin (TRH) that have a chloroacetyl substituent at the amino terminus have been prepared as potential affinity labels for the TRH receptor. These compounds are N-(chloroacetyl)-L-alanyl-L-phenylalanylpyrrolidine (ClAc-Ala-Phe-Pyrr; 14), N-[m-(chloroacetyl)benzoyl]-L-phenylalanylpyrrolidine (m-ClAcBz-Phe-Pyrr; 11a), N-[m ...
R J, Goebel, B L, Currie, C Y, Bowers
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Intrinsic proton affinity of substituted aromatics

1998
It is shown that the MP2(fc)/6-31G*//HF/6-31G* + ZPE(HF/6-31G*) model reproduces very well the experimental proton affinities in a large number of substituted benzenes and naphthalenes. Extensive applications of this model revealed that the proton affinity of polysubstituted aromatics followed a simple additivity rule, which have been rationalized by ...
Maksić, Zvonimir, Maksić, Mirjana
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Methyl Cation Affinity vs Proton Affinity in Substituted Benzenes:  An ab Initio Study

The Journal of Physical Chemistry A, 1998
The proton (PA) and methyl cation (MCA) affinities of benzene and its di- and polysubstituted derivatives are examined at the MP2(fc)/6-31G**//HF/6-31G*+ZPE(HF/6-31G*) theoretical level. The calculated MCA of benzene is in good accordance with the experimental estimate. It is shown that MCAs of polysubstituted benzenes follow the additivity rule, which
Knežević, Andrea, Maksić, Mirjana, Maksić, Zvonimir   +2 more
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Nucleophilic aromatic substitution approach to phosphanyl-substituted diboraanthracenes: biphilic compounds with tunable electron affinities

Organic Chemistry Frontiers, 2022
9,10-Dihydro-9,10-diboraanthracenes with one, two, or four Ph2P-substituents were prepared via nucleophilic aromatic substitution. P-oxidation, -sulfurization, or -methylation greatly facilitate the reduction of the compounds.
Tao Jin, Michael Bolte, Hans-Wolfram Lerner, Matthias Wagner   +3 more
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Systematically Modulating Aptamer Affinity and Specificity by Guanosine-to-Inosine Substitution

Analytical Chemistry, 2022
Aptamers are widely used in small molecule detection applications due to their specificity, stability, and cost effectiveness. One key challenge in utilizing aptamers in sensors is matching the binding affinity of the aptamer to the desired concentration range for analyte detection.
Brea A. Manuel, Sierra A. Sterling, Aimee A. Sanford, Jennifer M. Heemstra   +3 more
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Hydride Affinity Scale of Various Substituted Arylcarbeniums in Acetonitrile

The Journal of Physical Chemistry A, 2010
Combined with the integral equation formalism polarized continuum model (IEFPCM), the hydride affinities of 96 various acylcarbenium ions in the gas phase and CH(3)CN were estimated by using the B3LYP/6-31+G(d)//B3LYP/6-31+G(d), B3LYP/6-311++G(2df,2p)//B3LYP/6-31+G(d), and BLYP/6-311++G(2df,2p)//B3LYP/6-31+G(d) methods for the first time.
Xiao-Qing, Zhu, Chun-Hua, Wang
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Pillar substitution modulates CO2 affinity in “mmo” topology networks

Chemical Communications, 2013
The use of WO4(2-) instead of CrO4(2-) or MoO4(2-) as an angular pillar in topology nets has afforded two isostructural porous nets of formula [M(bpe)2WO4] (M = Co or Ni, bpe = 1,2-(4-pyridyl)ethene). The Ni variant, WOFOUR-1-Ni, is highly selective towards CO2 thanks to its exceptionally high isosteric heat of adsorption (Qst) of -65.5 kJ mol(-1) at ...
Mona H, Mohamed, Sameh K, Elsaidi, Tony, Pham, Katherine A, Forrest, Brant, Tudor, Lukasz, Wojtas, Brian, Space, Michael J, Zaworotko   +7 more
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