Results 231 to 240 of about 2,345 (277)

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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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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Affinity chromatography of fibroblast growth factors on substituted polystyrene

Journal of Chromatography B: Biomedical Sciences and Applications, 1990
The heparin-binding growth factors aFGF and bFGF (acidic and basic fibroblast growth factor) from crude bovine brain extract were co-eluted with purified [125I]aFGF and/or [125I]bFGF as tracers from heparin-Sepharose and from several insoluble substituted polystyrenes used as stationary phases in low-pressure affinity chromatography. The ability of the
M A, Dourges, D, Gulino, J, Courty, J, Badet, D, Barritault, J, Jozefonvicz   +5 more
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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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Mg substitution effect on the electron affinity of ZnO films

Journal of Applied Physics, 2022
We investigated the effect of Mg doping on the electron affinity of ZnO thin films. MgxZn1−xO (x = 0–0.29) composition-gradient films were deposited on an α-Al2O3(001) substrate using combinatorial pulsed laser deposition. The combinatorial high-throughput analysis of the optical transmittance systematically revealed that the bandgap of ZnO films was ...
Ryota Takahashi, Takuro Dazai, Yuto Tsukahara, Alexis Borowiak, Hideomi Koinuma   +4 more
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The Proton Affinity of Some Substituted Naphtalenes

Journal of physical organic chemistry, 1999
The absolute proton affinity (PA) pertaining aromatic carbons of the monosubstituted naphtalenes involving CH3, OH, CHO, NO2 and Cl substituents is calculated at the MP2(fc)/6-31G**//HF/6-31G* + ZPVE(HF/6-31G*) level of theory. Increments corresponding to unsubstituted positions within the naphtalene skeleton are estimated.
Eckert-Maksić, Mirjana, Antol, Ivana, Klessinger, Martin, Maksić, Zvonimir B.   +3 more
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The Transport and Affinity of Substituted Benzenes in Soybean Stems

Journal of Experimental Botany, 1987
McCrady, J. K., McFarlane, C. and Lindstrom, F. T. 1987. The transport and affinity of substituted benzenes in soybean stems.—J. exp. Bot. 38: 1875-1890. The sorption of non-ionized substituted benzenes in the xylem tissue of excised soybean stems was studied.
JOEL K. McCRADY, CRAIG McFARLANE, F. T. LINDSTROM   +2 more
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Correlation of the hydride affinities of substituted aromatic carbocations and the proton affinities of substituted benzenes calculated by MNDO with .sigma.+ substituent constants

The Journal of Organic Chemistry, 1991
MNDO-calculated heats of formation and ionization potentials of 248 structures involving substituted toluenes, diphenylmethanes (DPMH), xanthenes (XAN), 9H,10H-acridines (ACR), 9H-10-N-methylacridines (N-MACR), benzenes, and the corresponding carbocations are ...
Rafik Karaman, Jun Tsu Luke Huang, James L. Fry   +2 more
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Electrophile affinity and positional selectivity in electrophilic substitution reactions of N-substituted pyrroles

Russian Chemical Bulletin, 2011
In terms of the density functional theory (DFT) using B3LYP/6-31G(d) method with full geometry optimization, gas-phase quantum chemical calculations were performed for σ-complexes formed upon the attack of electrophiles E (E = H+, Me+, Me3Si+, Br+, NO2 +, MeCO+, SO3) on α- and β-positions of furan, thiophene, selenophene, pyrrole, and N-substituted ...
L. I. Belen’kii, N. D. Chuvylkin, I. D. Nesterov   +2 more
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Impact of sulfur substitution on biotin binding affinity to streptavidin

Bioorganic Chemistry
In this study, we investigated how the replacement of the tetrahydrothiophene ring of biotin with either an oxolane or (methyl)pyrrolidine moiety may affect its molecular interactions, in an effort to identify alternative affinity ligands suitable for in vitro and in vivo applications in synthetic biology.
Groaz, Elisabetta, Modranka, Jakub, Ploschik, Damian, Jabgunde, Amit, Froeyen, Mathy, Jang, Mi-Yeon, Wagenknecht, Hans-Achim, Herdewijn, Piet   +7 more
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