• similarly, the substituent also may be either in a heterocyclic or in a benzene ring and, moreover, it may be either in the same ring as the electroactive group or in another ring. (springer.com)
  • Molecular electrostatic potential calculations show that, in comparison to benzene, the effect of the fluorine substituent in fluorobenzene is to withdraw electron density from the aromatic $\pi $-system, thereby destabilising the $\pi $-bound conformer with respect to the in-plane conformer. (osu.edu)
  • When a common name is used for a monosubstituted benzene, that substituent is at position 1. (coursehero.com)
  • Electron-Density Relaxation and Oppositely Signed Reaction Constants in Dual Substituent Parameter Relationships in Dediazoniation Reactions** Rainer Glaser,* Christopher J. Horan, and Heinrich Zollinger* Dedicated to Professor Dieter Seebach on the occasion of his 60th birthday The reasons why relationship between D and p in the Hammett equation [Eq. (1)]['] has been fairly well applicable since 1935 to several thousand heterolytic reactions of substituted benzene derivatives are by no means obvious. (docme.ru)
  • Any substituent that lowers the rate (from benzene) of substitution is called a deactivating group. (learnchem.net)
  • The following few lines of shell script demonstrate how to automatically exchange the substituents on a benzene ring, run a UFF optimization on the new structure and extract the optimized geometry with adfreport. (scm.com)
  • Binding energy (in kcal/mol) for Na + to benzene with prototypical substituents. (wikidoc.org)
  • In this research, effect of electronegative F, Cl, NO2 and CF3 substituents on aromaticity of highly substituted benzene molecules is studied. (tsijournals.com)
  • The top 5 consists of the phenyl , chlorine , methoxy , hydroxyl and ethyl substituent. (wikidoc.org)
  • The glass transition temperatures varied only slightly with substituents on the phenyl ring in a-position. (degruyter.com)
  • Three different 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide (DOTAM) derivatives bearing as amide N -substituents phenyl, p -methoxyphenyl and p -ethylbenzoate groups were synthesized and the 1 H and 17 O NMR relaxometric behaviour of the Gd(III)-chelates and chemical exchange saturation transfer (CEST) effect of the Eu(III) complexes were evaluated. (mdpi.com)
  • Manzano, J. Sebastian, Singappuli-Arachchige, Dilini, Parikh, Bosky L., and Slowing, Igor I.. Fine-tuning the release of molecular guests from mesoporous silicas by controlling the orientation and mobility of surface phenyl substituents . (osti.gov)
  • article{osti_1417365, title = {Fine-tuning the release of molecular guests from mesoporous silicas by controlling the orientation and mobility of surface phenyl substituents}, author = {Manzano, J. Sebastian and Singappuli-Arachchige, Dilini and Parikh, Bosky L. and Slowing, Igor I.}, abstractNote = {Phenyl-functionalized mesoporous silica materials were used to explore the effect of non-covalent interactions on the release of Ibuprofen into simulated body fluid. (osti.gov)
  • The thermodynamic properties of the unsubstituted and substituted phenyl, phenoxy, anisyl, benzoyl, styryl and benzyl radicals with six substituents (hydroxy, methoxy, formyl, vinyl, methyl, and ethyl) are calculated with the bond additivity corrected (BAC) post-Hartree-Fock G4 method. (ugent.be)
  • NO 2 NO 2 O 2 N 1,3,5-trinitrobenzene CH 3 Cl Cl 2,4-dichlorotoluene The Phenyl Substituent Group The C 6 H 5 group in a structure often is conveniently named as a phenyl group , a substituent group. (coursehero.com)
  • The one-electron oxidation and reduction potentials and the energies of the lowest energy absorption band maxima (λ Q 754-797 nm) are sensitive to the nature of substituents attached to the phenyl ring of these novel pentadentate macrocycles. (elsevier.com)
  • A series of 1,8-dichloroanthracene precursor molecules with substituents in C-10 position of different steric demand (cyclohexyl, tert-butyl, methyl, isopropyl, n-butyl, phenyl, benzyl, trimethylsilylethinyl) were synthesised and subjected to electrocyclic cycloadditions with chlorobenzyne generated from 3-chloroanthranilic acid. (uni-bielefeld.de)
  • The crystal structures of five 1,8-dichloroanthracenes with C-10 substituents were determined, namely those with tert-butyl, cyclohexyl, n-butyl and phenyl groups. (uni-bielefeld.de)
  • The second-order rate constants k for the alkaline hydrolysis of phenyl esters of meta-, para- and ortho-substituted benzoic acids, X-C6H4CO2C6H5, in aqueous 50.9% acetonitrile have been measured spectrophotometrically at 25°C. The log k values for meta and para derivatives correlated well with the Hammett σm,p substituent constants. (edu.pl)
  • Zuman P. (1967) Effects of Substituents in Polycyclic Heterocyclic Compounds. (springer.com)
  • The suffix -yl (meaning "attached to") is used when naming organic compounds that contain a substituent. (wikidoc.org)
  • Ait-Mohand, S. and W.R. Dolbier "New and convenient method for incorporation of pentafluorosulfanyl (SF.sub.5) substituents into aliphatic organic compounds" Organic Letters, 2002, 4(17):3013-3015. (patentgenius.com)
  • Capto-dative Substituent Effects in Syntheses with Radicals and RadicophilesI**] methods (32) By Heinz Gunter Viehe, Robert Merenyi, Lucien Stella, and Zdenek Janousek''] Dedicated to the double anniversary: 100 years Wurster's salts and SO years Paneth's radical reactions with metal mirrors The 100 years old Wurster's salts have long been recognized as compounds with radical cations. (docme.ru)
  • Starting from an alphav beta3 antagonist lead and through simple variation in the nature and position of aryl substituent, the discovery of compounds with improved alphav beta6 activity is described. (nottingham.ac.uk)
  • Epoxy resins can be cured or crosslinked with trihydrocarbyl phosphine oxide compounds having epoxy-reactive (active hydrogen) substituents either alone or in combination with amine-terminated polyarylene ethers (e.g., amine-terminated polysulfone oligomers or high polymers. (vt.edu)
  • To synthesize novel aryl-substituent benzyl acid compounds targeting HIV gp41 and characterize their anti-HIV activities. (bvsalud.org)
  • Additional steric effects result from the volume occupied by a substituent. (wikipedia.org)
  • In: Substituent Effects in Organic Polarography. (springer.com)
  • Botta, M. Electronic Effects of the Substituents on Relaxometric and CEST Behaviour of Ln(III)-DOTA-Tetraanilides. (mdpi.com)
  • Lagostina V, Leone L, Carniato F, Digilio G, Tei L, Botta M. Electronic Effects of the Substituents on Relaxometric and CEST Behaviour of Ln(III)-DOTA-Tetraanilides. (mdpi.com)
  • Although the reaction products of 1-3 and Ru 3 (CO) 12 exhibit similar cluster frameworks of usual ruthenoles and CO-inserted binuclear clusters, the isolation of the clusters 1b-2b , 1c and 3c reveals their strong dependence on both electronic and steric effects of the substituents of the 1,3-ynones 1-3 . (rsc.org)
  • Effects of ortho-substituent groups of sulochrin on inhibitory activity to eosinophil degranulation. (sigmaaldrich.com)
  • Ince A, Carstensen H-H, Sabbe M, Reyniers M-F, Marin G. Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals. (ugent.be)
  • Solvation and aromatic substituent effects are known to perturb aromatic interactions. (acs.org)
  • Here we demonstrated that there is a quantitative correlation between substituent effects in CH-p interactions and the hydrogen-bond acceptor constant of the solvating molecule. (acs.org)
  • Substituent Effects on Thermochemical Properties of Free Radicals. (diva-portal.org)
  • Jackson, Grahame Leslie, Hydrolysis of amides: a kinetic study of substituent effects on the acidic and basic hydrolysis of aliphatic amides, Doctor of Philosophy thesis, Department of Chemistry, University of Wollongong, 1969. (edu.au)
  • Effects of the ring size and the substituents on the reaction efficacy and stereoselectivity were studied. (enamine.net)
  • The effects of donor (OMe) and acceptor (CN) substituents on the kinetics of the [3,earrangement mirror those reported for allyl vinyl ethers: the largest substituent effects are seen for 1-OMe, 2-OMe, 2-CN, and 4-CN substituents, which lower the barrier by 5-9 kcal mol-1. (edu.au)
  • Substituent effects on the activation energies for the rate-determining step of the thiol addition (reaction of the enone with MeS - ) were also computed. (edu.au)
  • The use of CBS-QB3 gas-phase energies in conjunction with CPCM solvation corrections provides kinetic data in good agreement with experimental substituent effects. (edu.au)
  • The effects of such factors as the metal ion, the charge on the metal ion, substituents in the bipyridyl ligand and the presence of coordinated ligands other than bipyridyl have been discussed, and the results of this work related to earlier studies. (canterbury.ac.nz)
  • The effects of heteroatoms and substituents on pi stacking interactions is difficult to model and a matter of debate. (wikipedia.org)
  • They used a simple mathematical model based on sigma and pi atomic charges, relative orientations, and van der Waals interactions to qualitatively determine that electrostatics are dominant in substituent effects. (wikipedia.org)
  • Deficiency of NICS and HOMA methods in predicting the substituent effects illuminated in this research which the NICS deficiency is explained by the fact that the chemical shift of nucleus was resulted from two sources: ring current and other atoms presence. (tsijournals.com)
  • We synthesized derivatives of the δ opioid receptor (DOR) antagonists naltrindole (NTI) and compound 1 that were modified with small alkyl or fluorinated ethyl substituents on the 17-nitrogen. (nih.gov)
  • On the other hand, compound 1 and its derivatives with small alkyl or monofluoroethyl substituents were partial agonists, but the derivatives having di- or trifluoroethyl group showed neither agonistic nor inverse agonistic activities. (nih.gov)
  • Branched substituents are simply alkyl groups attached to the parent chains. (leah4sci.com)
  • These alkyl substituents have ADDITIONAL alkyl groups coming out of them- a branch on the branch. (leah4sci.com)
  • How should I name this branched alkyl substituent? (stackexchange.com)
  • Some spiropyrans containing functional substituents in the [ 2 H ]-chromene part of the molecule were synthesized and their photochromic properties in solution and solid state were investigated. (hindawi.com)
  • 64% of the substituents are unique to just one molecule. (wikidoc.org)
  • The observed conformational energy as a function of substituents and solvation was subsequently interpreted with the aid of Hunter's solvation model, which revealed a linear relationship between the rho values ρ (derived from the Hammett plot) and the hydrogen-bond acceptor propensity (β s ) of the solvent molecule: ρ = 0.06β s − 0.04. (acs.org)
  • Is it ALWAYS the case that when there are substituents in a cyclic molecule, the equatorial position is more stable? (ucla.edu)
  • Twelve analogues of aryl-substituent benzyl acid were designed and synthesized by Suzuki- Miyaura cross-coupling and Knoevenagel condensation reactions using halo-benzyl acid or 3-carboxybenzeneboronic acid as the raw material. (bvsalud.org)
  • The synthesized aryl-substituent benzyl acid compound 7d could inhibit HIV replication by blocking the gp41 six-helix bundle formation. (bvsalud.org)
  • Herein is reported the design and synthesis of a series of HIV-1 PR inhibitors with novel P2 substituents of which several inhibit the enzyme in the nanomolar range. (diva-portal.org)
  • A concise synthesis of a series of N 6 -substituted adenosines with bicyclo[3.2.ctan-6-yl and polycyclic N 6 -substituents has been developed. (wiley.com)
  • Herein, we describe the synthesis and anti-proliferative activities of a series of novel 2-substituted estra-1,3,5(10)-triene-3- O -sulfamates bearing heterocyclic substituents ( oxazole , tetrazole , triazole ) tethered to C-17. (rsc.org)
  • The synthesis and examination of a systematic series of 5-substituted 2-keto oxazoles as inhibitors of fatty acid amide hydrolase (FAAH) defined a fundamental substituent effect that led to the discovery of inhibitors with Ki's as low as 400 pM. (biomedsearch.com)
  • Methods for the synthesis of mono-, tri-, penta- and heptamethine cyanine dyes containing functional groups in N-substituents are considered. (msu.ru)
  • Fomina M. V., Nikiforov A. S., Gromov S. P. Modern approaches to the synthesis and prospects for the use of cyanine dyes containing functional groups in the n-substituents // Russian Chemical Reviews . (msu.ru)
  • A plot of T 1/2 against the Hammett substituent constant σ p showed a positive relation. (mdpi.com)
  • The intrinsic basis of the relationship (-log Ki vs sigmap), which relates Ki with the Hammett sigmap constant of the substituent, the magnitude of the effect (rho = 3.01), and its predictive value (R2 = 0.91) suggest a widespread applicability in studies beyond FAAH. (biomedsearch.com)
  • A study of the influence of the substituents on the catalytic activity of a series of mononuclear Ru complexes (2a-e) based on a tetradentate ligand framework is presented. (diva-portal.org)
  • which contains an asymmetric bridging ligand, Cym release is observed only at the side that contains an additional SMe donor, thus proving the necessity of such donor substituents for the observed reactivity. (figshare.com)
  • A series of DOTA-tetraamide complexes with butyl amide substituents In different regioisomeric configurations provides some insight into these factors. (elsevier.com)
  • The population of each coordination geometry was found to vary substantially depending upon the regiochemistry of the butyl amide substituent. (elsevier.com)
  • The terms substituent and functional group , as well as other ones (e.g. side chain , pendant group ) are used almost interchangeably to describe branches from a parent structure, though certain distinctions are made in the context of polymer chemistry. (wikipedia.org)
  • Screening substituent patterns of a base compound is a common task in computer aided materials design. (scm.com)
  • How do I use the priority list of substituent groups to decide the parent chain for this compound? (stackexchange.com)
  • begingroup$ @K.Smith The Blue Book does not explain why method (2) is preferred for such compound substituent groups. (stackexchange.com)
  • I suppose, method (2) is preferred in order to achieve consistency with the nomenclature of the corresponding parent hydrides (e.g. butan → butan-2-yl rather than 1-methylpropyl) and because, in many cases, method (2) can lead to simple substituent groups (e.g. butan-2-yl) where method (1) yields compound substituent groups (e.g. 1-methypropyl). (stackexchange.com)
  • TPP(4-OCH 3 ))Fe] 2 O. The data support the hypothesis that the porphyrin ring core size increases as the electron-releasing capability of the peripheral substituent increases. (elsevier.com)
  • cd-Substitution has synthetically useful applications: cd-substituents on a carbon atom allow its selective dehydrodimerization. (docme.ru)
  • Hydroxyethyl and carboxyethyl substituents have been used to improve thermal stability of the photoinduced merocyanine forms of the bis-spiropyrans. (hindawi.com)
  • Significant enhancement by substituents was found for the thermal stability under nitrogen and a considerable decrease of the surface energies by fluorinated substituents. (degruyter.com)
  • The electronic properties of the substituents were shown to strongly influence the coordinated water exchange rate ( k ex ), resulting in five times faster k ex for the electron donating phenylmethoxy group compared to the electron withdrawing ethylbenzoate group. (mdpi.com)
  • In contrast, the influence of substituents on the ^(15)N chemical shifts for para-substituted benzenediazonium tetrafluoroboratea in acetonitrile are relatively large. (caltech.edu)
  • The preferred names for simple substituent prefixes derived from saturated parent hydrides with a single free valence that is not at the end of the longest chain are formed according to method (2). (stackexchange.com)