ライフサイエンスコーパス: substituent effect

1 literature data from the perspective of the substituent effect.

2 orrelations were carried out to showcase the substituent effect.

3 ed benzene ring except for the unpredictable substituent effects.

4 f bilanes were initially prepared to explore substituent effects.

5 hough the precise values were dependent upon substituent effects.

6 , validated by analyzing kinetic isotope and substituent effects.

7 the substrate does not preclude substantial substituent effects.

8 most cases a satisfactory description of the substituent effects.

9 in exchange coupling parameter J are due to substituent effects.

10 hink about reaction mechanisms and interpret substituent effects.

11 planar distortion actually arises from other substituent effects.

12 an be significantly modulated through remote substituent effects.

13 driven positive due to the ligand electronic substituent effects.

14 ions, in addition to the origin of hydrazine substituent effects.

15 m both external stimuli by acid and internal substituent effects.

16 y, nucleophilicity, allotrope stability, and substituent effects.

17 of receptors and for quantitative studies of substituent effects.

18 with this photocage are highly sensitive to substituent effects.

19 highly sensitive to reaction conditions and substituent effects.

20 and empirical (sigmam and sigmap) values for substituent effects.

21 n by the preformed AB ring system and subtle substituent effects.

22 otherwise difficult to access via classical substituent effects.

23 icant differences result from intramolecular substituent effects.

24 rm), although their strength is sensitive to substituent effects.

25 Substituent effects allow lifetimes to increase into the

26 Systematic control of the substituent effect allows the resulting anion nanotraps

27 ttached have been considered as the indirect substituent effect and investigated by means of the cSAR

28 pi(CS) --> pi*(ring), exhibits a substantial substituent effect and lambda(max) ranges from 333 (X =

29 trinsic electronic structures and electronic substituent effects and are not largely affected by conf

30 d substitution step in the interpretation of substituent effects and demonstrate how a simple additiv

31 tion on relationships between oligothiophene substituent effects and electronic response properties.

32 ental and computational tool for quantifying substituent effects and enhance the theoretical foundati

33 This model now incorporates substituent effects and includes the effects of conforma

34 ascade proceeding by both pathways including substituent effects and KIE.

35 New experimental data on substituent effects and rates of reactions in several so

36 Substituent effects and temperature-dependent variations

37 ions (B3LYP/6-31G(d)) were used to study the substituent effects and the concertedness of the alkenyl

38 Reaction selectivity is controlled by substituent effects and the interplay between photochemi

39 he inherent reactivity of 1, the role of the substituent effect, and reaction mechanisms behind the r

40 exists among electric field (EF) catalysis, substituent effects, and differential solvation-induced

41 (Rev) mechanism includes isotope scrambling, substituent effects, and sulfene trapping.

42 These powerful substituent effects appear to be suitable for the synthe

43 ligands, and lack of bioisosterism for this substituent effect are key phenomena for these hypothese

44 We find that these substituent effects are additive, for example, a 2,6-dii

45 tether connecting the alkyne and allene and substituent effects are also discussed.

46 Substituent effects are also insensitive to the introduc

47 ad range of stacked dimers, it is shown that substituent effects are better described as arising from

48 rast to popular, intuitive models, trends in substituent effects are explained primarily in terms of

49 Substituent effects are illustrated by comparing the C-C

50 Visual representations of substituent effects are presented by considering the loc

51 The substituent effects are quantified by a field reaction c

52 lel condensed phase data indicating that the substituent effects are rooted in the nature of the alky

53 ituted benzene is relatively unimportant and substituent effects arise from direct through-space inte

54 The origins of the observed substituent effects as well as the implications of these

55 context of (a) possible intrinsically small substituent effects (as determined by (13)C chemical shi

56 The keto, imine, and vinyl substituent effects at G2MP2 on the nitro <==> aci-nitro

57 An investigation of substituent effects at the 2-position of the imidazole m

58 for the analysis of a much greater range of substituent effects because they can also account for pr

59 r to examine the predictive character of the substituent effect by these indexes, a comparison betwee

60 anate ligands and demonstrate how electronic substituent effects can be used to modulate the thermall

61 Kinetics, substituent effects, computational modeling, and spectro

62 Our analysis shows that substituent effects control the electronic balance betwe

63 To elucidate the origin of the substituent effects, density functional theory calculati

64 the elimination mechanism (syn or anti), not substituent effects, determined the configuration of the

65 The substituent effect does not, however, detectably change

66 Detailed investigations on the substituent effects during the electrophilic iodocycliza

67 4n and Huckel's 4n + 2 rules, together with substituent effects (electronic and steric) and benzanne

68 he stepwise integration of three synergistic substituent effects: extended conjugation, electron-with

69 ical properties and showed a more pronounced substituent effect for oxidation than for reduction.

70 Finally, substituent effects for alkenes and alkynes are compared

71 led computational study on the mechanism and substituent effects for DDQ-mediated oxidative C-H cleav

72 The magnitude of the 4'-substituent effects for electron-donating substituents s

73 provides clear, unambiguous explanations of substituent effects for myriad stacking interactions tha

74 of structure-reactivity data with electronic substituent effects for para-substituted benzylamines an

75 of structure-reactivity data with electronic substituent effects for para-substituted benzylamines an

76 m ions, indicating that the stereoelectronic substituent effects governing the stability of furanosyl

77 Substituent effects have been exploited to produce an un

78 mputations; R = tert-butyl for experiments); substituent effects have been studied for the addition o

79 Substituent effects have been used to probe the characte

80 While electronic substituent effects have minimal impact on the catalytic

81 This additional substituent effect, highlighted for the first time, seem

82 Systematic study of substrate substituent effects identified competing steric and elec

83 nd biological activity, assess additivity of substituent effects, identify missing analogs and screen

84 Evaluation of the substituent effect in reaction series is an issue of int

85 In contrast, a competitive substituent effect in the TS for ring inversion of 1,4-d

86 We uncovered a fundamental substituent effect in which electron-withdrawing meta-ox

87 ure-activity relationship (SAR), revealing a substituent effect in which regiosubstitution on the ter

88 Substituent effects in 1,3-dipolar cycloadditions of azi

89 The substituent effects in 2-acylamino- and 2,4-bis(acylamin

90 Based on a study of competitive substituent effects in a Claisen-Schmidt reaction, inter

91 that fundamental understanding by exploring substituent effects in allowed and forbidden ring-openin

92 is in conflict with popular models in which substituent effects in aryl-aryl interactions are modula

93 ective Diels-Alder cycloadditions that probe substituent effects in aryl-aryl sandwich complexes were

94 Substituent effects in cation/pi interactions have been

95 attributed to pi polarization, the trend in substituent effects in cation/pi interactions is capture

96 n model provides a simple means of analyzing substituent effects in complex aromatic systems and also

97 Steric and electronic substituent effects in compounds such as phosphasilenes

98 his entrenched view has been used to explain substituent effects in countless stacking interactions o

99 e experimental significance of through-space substituent effects in molecular interactions and reacti

100 Substituent effects in N-H...O hydrogen bonds were estim

101 apable of elucidating fundamental origins of substituent effects in NCIs and diagnosing NCIs in chemi

102 otential struggles to capture heteroatom and substituent effects in parallel displaced geometries in

103 onsiderable controversy exists about whether substituent effects in pi-pi interactions can be underst

104 Popular explanations of substituent effects in pi-stacking interactions hinge up

105 xy substituent in bromoanisole and different substituent effects in polyfluoroarenes were also consid

106 Consequently, substituent effects in stacking interactions are additiv

107 r a semiquantitative understanding of methyl substituent effects in terms of perturbation theory, the

108 explained using a recently proposed model of substituent effects in the benzene sandwich dimer in whi

109 mbly kinetics can be controlled using simple substituent effects in the monomer design.

110 l and experimental approach to shed light on substituent effects in the pendant anilino moiety of 4-a

111 The prevailing views of substituent effects in the sandwich configuration of the

112 not appear to play a significant role in the substituent effects, in accord with previous experiments

113 In that context, better comprehension of how substituent effects influence NCI strengths, and the ori

114 Here, the substituent effect is a Coulombic interaction (field eff

115 In these compounds, the substituent effect is essentially invariant and the amou

116 The substituent effect is explained with valence bond models

117 Only a small fraction (ca. 7%) of the 2-OH substituent effect is expressed in the ground-state Mich

118 comparison of experimental and computational substituent effects is complicated by formation of Au-co

119 origin of these cooperative and competitive substituent effects is discussed.

120 ry; however, a novel anion dependence of the substituent effects is revealed in solution.

121 that for long acenes or phenacenes, once the substituent effect loses importance because quasi-rings

122 Sensitivity of the reaction to substituents' effects (materialized by Hammett's rho par

123 devices, in particular for the ways in which substituent effects may be used for maximum impact.

124 hat probe TS structure experimentally (i.e., substituent effects) may substantially perturb the TS th

125 This paper discusses catalyst optimization, substituent effects, mechanistic experiments, and the ch

126 Computational analyses of substituent effects, noncovalent interactions, natural b

127 Substituent effects observed in the course of the acid s

128 The NO2 substituent effect of about 11.4 kcal/mol at G2MP2 on bo

129 The substituent effect of different p-substituted triphenyls

130 These studies demonstrate that the intrinsic substituent effect of the perfluoroalkyl group on the lo

131 correlations, and computational analysis of substituent effects of arenes, each of which provided ad

132 e present article reviews the mechanisms and substituent effects of some of the principal metal-free

133 n of the influences of position, charge, and substituent effects of the nitrogen atom of the N-hetero

134 he unsubstituted case provides insights into substituent effects of this prototype of pericyclic reac

135 mportant additional internal electronegative substituent effect on 3JCC in saccharides, a structural

136 ing was the discovery of a remarkable methyl substituent effect on antagonist potency.

137 culations have been performed to explore the substituent effect on benzene's structure and aromaticit

138 ra-substituted benzenesulfonamides defined a substituent effect on binding affinity resulting from mo

139 rified by the lack of a calixarene upper-rim substituent effect on epoxidation rate.

140 A molecule-like substituent effect on redox formal potentials in the nan

141 This idea is supported by a relatively small substituent effect on substrate selectivity.

142 The classical substituent effect on the association was studied.

143 e radical cations, thus explaining the small substituent effect on the C-S bond cleavage rate constan

144 ion led to the discovery of an unprecedented substituent effect on the diastereoselectivity of the Mo

145 The substituent effect on the electronic structure of the be

146 zation, we were able to confirm the p-benzyl substituent effect on the electronic tunability of the s

147 Here we describe in detail a substantial substituent effect on this hydrolysis reaction.

148 computational GIAO-NMR techniques to explore substituent effects on (15)N (and (13)C) NMR chemical sh

149 uced by the Kirkwood-Westheimer treatment of substituent effects on acidity, but only if the bicycloo

150 pe of radical reaction was examined from the substituent effects on both the amino groups and the ary

151 ers, the electronic components of the phenyl-substituent effects on both the barrier heights and the

152 t in this area, an experimental study of the substituent effects on CH HBs has not been previously un

153 , and the dimer 10, in order to evaluate OMe substituent effects on directing electrophilic attack an

154 rface models which describe the interplay of substituent effects on enantioselectivity for a given re

155 at the reaction rates are controlled more by substituent effects on ground state stability than on tr

156 ions are in the proton-donating species, the substituent effects on pi-hydrogen bonding follow classi

157 Substituent effects on product yield and isomer ratio ar

158 We find that substituent effects on reaction rates show a linear Hamm

159 of the reaction stoichiometries and also of substituent effects on reactivity allow plausible mechan

160 biphenylylnitrenium ions 8a-c shows that 4'-substituent effects on reactivity in both sets of ions a

161 a number of experimental phenomena including substituent effects on reactivity, chemo- and regioselec

162 data set provides a comprehensive picture of substituent effects on solvent-free S(N)2 and E2 process

163 to dispersion forces supported the analysis substituent effects on tetrazine reactivity.

164 Substituent effects on the (15)N NMR chemical shift are

165 These results, particularly the different substituent effects on the 1 e(-) versus 2 e(-)/2 H(+) r

166 With regard to substituent effects on the 3-propynyl phenyl ring (Ar')

167 To investigate the origin of substituent effects on the acidity of benzoic acids, the

168 Substituent effects on the aldehyde suggest that it acts

169 romatic substitution, which was supported by substituent effects on the aromatic ring and a secondary

170 acilitating the direct investigation of aryl substituent effects on the aryl tetrafluorosulfanyl-subs

171 The substituent effects on the BDEs are affected by the stab

172 tarting point of this study of through-space substituent effects on the catalysis of the electrochemi

173 The mechanistic basis for these remarkable substituent effects on the catalytic allylation reaction

174 The impact of substituent effects on the conformational space was inve

175 ions allowed the separate examination of the substituent effects on the energies of the acids and on

176 uctures rationalize the observed solvent and substituent effects on the excited state lifetimes.

177 The phenyl-substituent effects on the experimentally measured activ

178 ophysical model, this study investigates the substituent effects on the fluorescence emission of stru

179 is work describes our computational study of substituent effects on the formation and cyclization of

180 By examining substituent effects on the heptamethine cyanine chromoph

181 theoretical and experimental results; subtle substituent effects on the initial aza-Bergman cyclizati

182 lecules than by the indirect consequences of substituent effects on the intermolecular interactions.

183 This sensitivity to substituent effects on the pai-bond strength is attribut

184 Substituent effects on the phenylsulfonyl moiety (Ar) of

185 Our work systematically explores substituent effects on the photoisomerization and therma

186 tudy provides valuable information regarding substituent effects on the photophysical properties of t

187 However, the origin of these substituent effects on the reactivities and chemoselecti

188 Diene substituent effects on the regiochemical and stereochemi

189 The substituent effects on the ring-opening reaction of cycl

190 en suggested, supported by the comparison of substituent effects on the same process occurring in ary

191 y (UB3LYP/6-31+G(d,p)) was used to determine substituent effects on the singlet-triplet energy gap fo

192 ry (UB3LYP/6-31G(d,p)) was used to determine substituent effects on the singlet-triplet-state energy

193 DROG) values provides a direct comparison of substituent effects on the stabilities of the singlet ca

194 and by the dominance of polar over resonance substituent effects on the stability of the transition s

195 Substituent effects on the strength of the aromatic inte

196 ed computationally, and it is shown that the substituent effects on the sulfoxide elimination reactio

197 present a simple rationale for the observed substituent effects on the thermodynamic stability of N-

198 ed with computational results explaining the substituent effects on the thermodynamics and kinetics o

199 eries of derivatives, and the first study of substituent effects on their cycloaddition reactivity, m

200 ions on these chrysenes rationalize well the substituent effects on their HOMO and LUMO energy levels

201 The first kinetic studies and substituent effects on thermal cyclodimerization were pe

202 ure pyrolysis conditions, we also calculated substituent effects on these bond dissociation enthalpie

203 e the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C [b

204 bstrates, however, little is known about how substituents effect organophosphate recognition.

205 e origins of the competitive and cooperative substituent effects, predicted for diradical 4, are disc

206 rules in carborane chemistry by showing that substituent effects, rather than skeletal electron pairs

207 Analysis of substituent effects reveals that pi-donating dialkylamid

208 The substituent effect (SE) is one of the most important top

209 he interplay between the aromaticity and the substituent effect (SE).

210 lly test the additivity of the electrostatic substituent effects (SEs) for the aromatic stacking inte

211 lity is enhanced by tuning three synergistic substituent effects simultaneously in a single catalyst

212 uding homodesmotic reactions in terms of the substituent effect stabilization energy (SESE), the pi a

213 Results of the analysis of the substituent effect stabilization energy and geometrical

214 , reference method) and internal parameters (substituent effects, steric effects, nonclassical H-bond

215 Substituent effect studies implicate carbocation interme

216 trometric analysis of reaction mixtures, and substituent effect studies.

217 The results of a substituent effects study support a mechanism wherein th

218 This paper describes the use of a substituent effects study to understand the mechanistic

219 n systems, which are dominated by electronic substituent effects such as resonance and hyperconjugati

220 This suggests that additional substituent effects, such as pi interactions, are operat

221 interactions are much less sensitive to the substituent effects than the corresponding nonheterocycl

222 stant scale revealing dominant through-space substituent effects that cannot be described in classic

223 al and computational investigations into the substituent effects that lead to regioselective addition

224 owever, precluded by intrinsic and immutable substituent effects that ultimately restrict the diversi

225 of experimentally and theoretically derived substituent effects, the design, synthesis, isolation, a

226 Our study highlights that the use of substituent effects to assign the mechanism of C-H activ

227 3GMs, suggesting exploitation of medium and substituent effects to modulate motor efficiency.

228 Extrapolating the substituent effects to remove the contribution due to el

229 he applicability of an additive treatment of substituent effects to the analysis and design of HIV pr

230 pecificity, coupling reactions and molecular substituent effects to the construction of exceptionally

231 ern chemistry take advantage of carbon-based substituent effects to tune the sterics and electronics

232 ides a comprehensive platform for evaluating substituent effect trends beyond traditional molecular d

233 In this work, substituent effects tune non-covalent interactions betwe

234 d the factors governing regioselectivity and substituent effects using the Activation Strain Model an

235 The substituent effect was analyzed using the Hammett consta

236 tt correlations, and the sensitivity of each substituent effect was found to be comparable to those o

237 The substituent effect was found to be more intense than rep

238 Finally, the substituent effect was investigated in cell cultures exp

239 A minimal substituent effect was observed with respect to chloroar

240 Judicious use of substituent effects was decisive.

241 Substituent effects were also studied; in general, elect

242 e, and pyridine were also modeled, and their substituent effects were compared to those of the coinag

243 Substituent effects were evaluated at the N-1, C-3, and

244 Further studies indicated that substituent effects were important in this compound seri

245 Additionally, substituent effects were investigated in order to give f

246 Various substituent effects were investigated to maximize the li

247 Substituent effects were investigated with experiments a

248 The ring size and substituent effects were investigated.

249 Substituent effects were muted compared to those in the

250 Catalyst and substrate substituent effects were probed by means of systematic p

251 onic properties are systematically varied by substituent effects which tune the intramolecular torsio

252 correlations (sigma(+)) are observed for the substituent effects, which appear to be additive.

253 ward and reverse exchanges display identical substituent effects, which implies a concurrent bonding

254 DFT calculations illuminate the substituent effects, which operate to confer this select

255 of these processes show a linear response to substituent effects, which was demonstrated by the Hamme

256 o-exo selectivity is predicted to arise from substituent effects, while Z/E selectivity is a sensitiv

257 capped Au nanocrystals (NCs) exhibits strong substituent effects, with electron-donating substituents