ライフサイエンスコーパス: aromaticity

1 omaticity and anti-aromaticity, sigma and pi aromaticity,....

2 en undergo a very fast reoxidation to regain aromaticity.

3 , followed by a dehydration step for gaining aromaticity.

4 es the current state of magnetic criteria of aromaticity.

5 asures have been widely employed to quantify aromaticity.

6 stems with tunable local antiaromaticity and aromaticity.

7 shold co-occurs with an increase in charcoal aromaticity.

8 are inherently delocalized, not all exhibit aromaticity.

9 clic 4n + 2 pi-electron delocalization boost aromaticity.

10 might be a better indicator of DOM size than aromaticity.

11 et" species according to the Baird's rule of aromaticity.

12 d be for a quinoid structure that diminishes aromaticity.

13 factors that affect both antiaromaticity and aromaticity.

14 ssigned to moieties with different degree of aromaticity.

15 eporphyrinoids indicate a lack of macrocycle aromaticity.

16 found in terms of synchronicity and in-plane aromaticity.

17 c conjugation (e.g., 9) can be stabilized by aromaticity.

18 3-H < 7-H < 9-H, consistent with increasing aromaticity.

19 ease in bond length and decrease in acceptor aromaticity.

20 npericyclic reactions with TSs stabilized by aromaticity.

21 Benzene represents the showcase of Huckel aromaticity.

22 des insights into the nature of porphyrinoid aromaticity.

23 d sensitive but without the added element of aromaticity.

24 c species, we propose the term dismutational aromaticity.

25 hifts revealed that AsP(3) retains spherical aromaticity.

26 se species validates the discussion of their aromaticity.

27 ing addition products, maintain porphyrinoid aromaticity.

28 arriers are affected by the transition state aromaticity.

29 portionately high degree of transition-state aromaticity.

30 groups without disturbance of pyromellitate aromaticity.

31 in antiaromaticity as well as an increase in aromaticity.

32 ssess delocalized structures consistent with aromaticity.

33 N or O results in a substantial increase in aromaticity.

34 and tends to increase curvature and decrease aromaticity.

35 sence of counterions, suggesting a decreased aromaticity.

36 e was also decreased, suggesting a decreased aromaticity.

37 ls for theoretical calculations of porphyrin aromaticity.

38 netic susceptibility exaltation) criteria of aromaticity.

39 on in the molecular complexity and degree of aromaticity.

40 es to provide insight into the validity of Y-aromaticity.

41 perimental investigations that confirmed its aromaticity.

42 to their propensity to display nonbenzenoid aromaticity.

43 CuO NP decreased with NOM concentration and aromaticity.

44 opolymer with a high carbon content and high aromaticity.

45 ene with nitrogen has a little effect on its aromaticity.

46 l 4n pi-systems or to wrongly describe local aromaticity.

47 of electronic and strain effects as well as aromaticity.

48 lower EACs than terrestrial HS of comparable aromaticities.

49 dimethyldihydropyrene experimental probe for aromaticity, 1,3,5-cycloheptatriene (16) is demonstrated

50 greater overall molecular weights, (2) less aromaticity, (3) more carboxylate and N-containing COO f

51 Aromaticity, a highly stabilizing feature of molecules w

52 ds yields current pathways and the degree of aromaticity according to the magnetic criterion.

53 This was further exemplified by aromaticity analysis of the heterolytic hydrogen cleavag

54 ult from differences in the hyperconjugative aromaticities and antiaromaticities of the cyclopropenes

55 to-Mobius topological switches with distinct aromaticities and magnetic and electric properties.

56 nd 9-H tautomers are characterized by higher aromaticity and a much lower range of HOMA variability.

57 mesomeric effects, electron delocalisation, aromaticity and anti-aromaticity, sigma and pi aromatici

58 in the S0 states of C6H6 and C4H4 represent aromaticity and antiaromaticity "fingerprints" which are

59 that the magnetic and energetic criteria of aromaticity and antiaromaticity are related.

60 s rule on reversal in the electron count for aromaticity and antiaromaticity of annulenes in their lo

61 ntour plots show very clearly the effects of aromaticity and antiaromaticity on chemical bonding, the

62 The aromaticity and asphaltene average molar mass are also c

63 Aromaticity and bonding in furan, pyrrole, and thiophene

64 dazole, and thiazole are used to investigate aromaticity and bonding in these five-membered heterocyc

65 ent sites in graphene are related to loss of aromaticity and can be predicted using Huckel molecular

66 and pro-aromaticity in the context of Huckel aromaticity and diradical character.

67 es is evident, as is a strong preference for aromaticity and hydrophobicity at the Phe site.

68 n energy, the number of exchange groups, and aromaticity and hydrophobicity of the nonpolar moiety (N

69 rule is the standard criterion to determine aromaticity and it applies well to neutral arenes as wel

70 of only 170 ppm, consistent with N3's lower aromaticity and lack of a nonbonding lone pair.

71 ately with optical parameters related to the aromaticity and molecular size of the NOM.

72 The relationship between aromaticity and optical activity is investigated in comp

73 y and negatively, depending on the degree of aromaticity and phosphorylation status.

74 ekule diradicals within the concepts of anti-aromaticity and pro-aromaticity in the context of Huckel

75 Understanding the connection between aromaticity and quantum-coherence effects in mesoscopic

76 micro-PE, which was attributed to the higher aromaticity and surface-volume ratio of nano-PS.

77 dvantage of both the extra stability of cage aromaticity and the good geometrical balance between the

78 w that structural properties (saturation and aromaticity) and oxygen content of individual DOM molecu

79 high stability, square-planar coordination, aromaticity, and a predictable degree of surface reconst

80 The combination of hydrophobicity, aromaticity, and hydrogen bonding capacity of morin impa

81 s of N5's nonbonding lone pair and decreased aromaticity, and illustrate the responsiveness of the 15

82 nce of the B-N replacement on the structure, aromaticity, and isosteric viability of these analogues.

83 xhibiting strong interplay between topology, aromaticity, and metal coordination, opening new researc

84 r model of aromaticity (HOMA), MCBO, Shannon aromaticity, and natural bond order (NBO) analyses.

85 e of experimental data for the evaluation of aromaticity, and presumably antiaromaticity, of anions s

86 atively related to DOM molecular weight, DOM aromaticity, and the content of polyphenols.

87 ix-membered BN-heterocycles on their road to aromaticity, and they establish with little ambiguity th

88 Aromaticity, antiaromaticity, and their effects on chemi

89 The usefulness of aromaticity/antiaromaticity concepts to foresee structur

90 +), of tetrabenzo[5.7]fulvalene represent an aromaticity/antiaromaticity continuum in which the fluor

91 those of 5(2+) supported the assignments of aromaticity/antiaromaticity for each system.

92 ade in the theoretical methods to assess the aromaticity/antiaromaticity of these compounds has also

93 Aromaticity/antiaromaticity were further examined throug

94 system in 5(2+), allowing an examination of aromaticity/antiaromaticity within the same carbon frame

95 ic states can be ascribed to changes in ring aromaticity/antiaromaticity, with the switch from ground

96 ring systems are reliable measures of local aromaticity/antiaromaticity.

97 g-receptor binding, hydrogen (H-)bonding and aromaticity are common features of heterocycles.

98 se that intensify antiaromaticity or disrupt aromaticity are weakened, relative to analogues lacking

99 The 2pi aromaticity arising from the bonding combination of the

100 d reactivity of NHCs was made by quantifying aromaticity, aromatic stabilization energy (E(aroma)), s

101 s 400-fold (Y478), showing the importance of aromaticity around the pore entrance.

102 as been proposed to induce three-dimensional aromaticity as a result of strong frontier orbital inter

103 7 in lieu of the intrinsic Huckel (4n + 2)pi aromaticity as encountered in NDI 1.

104 ver, given the apparent relationship between aromaticity as indicated by carbon-specific UV absorbanc

105 These findings highlight SUVA and aromaticity as key NOM properties affecting the dissolut

106 itterion is a stable [9]annulene with strong aromaticity as shown by its degree of C-C bond equalizat

107 ncentration and for NOM isolates with higher aromaticity, as indicated by specific ultraviolet absorb

108 cant electronic delocalization, perhaps even aromaticity, as revealed by the X-ray structure of 27.

109 ed by increased electron density and reduced aromaticity at chromophore thiophene rings and (ii) a tw

110 natural amino acids, focusing on the role of aromaticity at Phe(135), backbone conformation at Pro(13

111 The difference in aromaticity between the rings contributes to the thermod

112 erapy (PDT); and more recently as models for aromaticity (both Huckel and Mobius).

113 sical structural variations (hydrophobicity, aromaticity, branching, boronic acids) suggest that the

114 . atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantit

115 s of the conventional closed-shell model and aromaticity but also provides the possibility to design

116 s independent chemical shift (NICS) index of aromaticity calculations for each of the rings comprisin

117 Computationally derived pKa values, NICS aromaticity calculations, and electrostatic potential su

118 Aromaticity cannot be measured directly by any physical

119 question using various "-icity" parameters (aromaticity, carbonylicity, olefinicity).

120 ted forms are either of similar or decreased aromaticity compared with neutral molecules.

121 rmly establishes the usefulness of the sigma-aromaticity concept as a general idea for both small clu

122 Our finding extends the aromaticity concept to cubic metallic systems, and enric

123 W331Q to 0%) establishing a requirement for aromaticity, consistent with cation-pi carbocation stabi

124 e proposal of a set of rules, the predictive aromaticity criteria (PAC), to identify the most reactiv

125 e quest for the maximum aromaticity (maximum aromaticity criterion) determines the most suitable host

126 ne, which is a new sensitive two-dimensional aromaticity criterion, indicates that aromaticity decrea

127 sional aromaticity criterion, indicates that aromaticity decreases in the order thiazole > imidazole

128 Our results widen the scope of Mobius aromaticity dramatically and open prospects for the gene

129 nzene adsorption entails the loss of benzene aromaticity during the reaction.

130 es all three generally accepted criteria for aromaticity: energetic (stability), structural (planarit

131 -aromatic when they satisfy the 4n+2 rule of aromaticity for delocalized sigma electrons and fulfill

132 Many of these rely on aromaticity for function suggesting a role for pi-stacki

133 ier inference of "positive" hyperconjugative aromaticity for the cyclohexadienyl cation.

134 ributes of NOM (including UV absorptivity or aromaticity, functional group content, and fluorescence)

135 Although aromaticity has long been considered a key requirement a

136 tion addressed in this paper is whether this aromaticity has the effect of enhancing or lowering intr

137 Classic formulations of aromaticity have long been associated with topologically

138 faces (ICSSzz), harmonic oscillator model of aromaticity (HOMA), MCBO, Shannon aromaticity, and natur

139 for the ground state of 2 strongly indicate aromaticity; however, bond localization, symmetry, and H

140 tively, based on a subset of key properties (aromaticity, hydropathy and isoelectric point).

141 round state are obtained that display global aromaticity in accord with Baird's rule.

142 emical shifts were calculated to compare the aromaticity in both the five-membered rings of 33, 34, 3

143 so as to comply with the different rules of aromaticity in different electronic states.

144 ion pattern on the local antiaromaticity and aromaticity in fused CBDs and naphthalenoids, respective

145 electronic-based indices for the analysis of aromaticity in interesting chemical problems.

146 ures involve proaromatic nature that evolves aromaticity in open-shell diradical resonance structures

147 The concept of aromaticity in pincer ligands and complexes was discusse

148 for the reactions of 6H-O, implying that the aromaticity in the anion enhances the intrinsic barrier.

149 Because of an influence of triplet state aromaticity in the central 4npi-electron units, the most

150 hin the concepts of anti-aromaticity and pro-aromaticity in the context of Huckel aromaticity and dir

151 5(2+) was greater than the magnitude of the aromaticity in the fluorenyl system of 5(2-), with simil

152 nd interconnections between local and global aromaticity in these systems are established.

153 t the B cluster possesses a unique double pi-aromaticity in two concentric pi-systems, with two pi-el

154 For this alternative form of aromaticity, in principle applicable to many Huckel arom

155 UV-visible measurements of aromaticity increase with molecular weight in both fulvi

156 l CC stretching force constants to derive an aromaticity index (AI) that quantitatively determines th

157 Calculations of aromaticity indexes show that in 5Me-HQE both rings are

158 the inoculation with P. subcapitata, TA-DOM aromaticity (indicated by SUVA254) increased from 1.19 t

159 ndex (FI), if interpreted as an indicator of aromaticity, indicated the opposite but exhibited a stro

160 metric, magnetic, and electron density based aromaticity indices (HOMA, NICS-XY, ACID, and FLU).

161 +)/C4H4 system, the geometric parameters and aromaticity indices indicate a rather small degree of an

162 H6/C5H5(-) systems, geometric parameters and aromaticity indices indicate that the transition states

163 onated forms is studied with the aid of four aromaticity indices, HOMA, NICS(0)pizz, PDI and ECRE.

164 ter correlated with NICS(1)(ZZ) and HOMA(CC) aromaticity indices.

165 environments also illustrate such H-bonding/aromaticity interplay.

166 ide a thorough analysis of the main factors (aromaticity, intramolecular hydrogen bonds, ring strain,

167 Quantitative evidence for the existence of aromaticity involving the d orbitals of transition metal

168 Aromaticity is a central concept in chemistry.

169 Aromaticity is a fundamental concept with implications s

170 Aromaticity is a key concept in organic chemistry.

171 Aromaticity is an essential concept in chemistry, employ

172 Aromaticity is an important concept to understand the st

173 While the concept of aromaticity is being more and more precisely delineated,

174 In all comparisons, aromaticity is correlated to diminished optical activity

175 versely, such interactions are weakened when aromaticity is decreased as a result of more localized q

176 A new concept in anionic 10 pi aromaticity is described by the embedding of a compensat

177 ustrative pseudo-pericyclic reactions (where aromaticity is less or not important).

178 larger nonplanar Mobius rings, porphyrinoid aromaticity is not due primarily to the macrocyclic pi c

179 Aromaticity is predominantly associated with carbon-rich

180 Their five-center, six-electron in-plane aromaticity is revealed by the diatropic dissected nucle

181 negative correlation between conductance and aromaticity is robust.

182 cyclic reaction transition structures (where aromaticity is significant) with those for illustrative

183 -, energetic-, and magnetic-based indices of aromaticity known to date.

184 lower molecular weight compounds with lower aromaticity, lower organic oxygen content, and more abun

185 c benzothiophene derivative, indicating that aromaticity lowers the intrinsic barrier.

186 p we proposed that the quest for the maximum aromaticity (maximum aromaticity criterion) determines t

187 atter isolates indicated that organic matter aromaticity may help predict formation of radicals respo

188 -[N]calicenes is investigated with use of 10 aromaticity measures based on different physical propert

189 NMR studies of dimerization in C6 D6 find aromaticity-modulated H-bonding (AMHB) energy effects of

190 Recognition of this (anti)aromaticity-modulated H-bonding (AMHB) phenomenon offers

191 ltraviolet absorbance at 280 nm (a proxy for aromaticity), molecular weight, polydispersity and the f

192 functional calculations, together with their aromaticity-molecular topology relationships.

193 lectron heterocycles of porphyrinoids confer aromaticity much more effectively than the macrocyclic 4

194 geometrical, energetic and transition state aromaticity (NICS) criteria.

195 ges and overlap distances captures trends in aromaticity, nucleophilicity, allotrope stability, and s

196 ane could be used for comparing the relative aromaticities of a wide range of aromatic systems.

197 Thus, aromaticity of 1,2-azaborine slightly decreases/increase

198 is -35.2; that of 3 is +38.2, indicating the aromaticity of 2 and the antiaromaticity of 3.

199 ctive has been to examine to what extent the aromaticity of 3(-)-O and 3(-)-S is expressed at the tra

200 ttributed to Baird's Rule which dictates the aromaticity of 4n pi-electron triplet excited states.

201 ling results also corroborate this change in aromaticity of 7.

202 In this review, we focus on the aromaticity of a particular family of organometallic com

203 ogether, these results suggest that once the aromaticity of a pyrimidine residue is lost, the C4 posi

204 electronic properties were computed, and the aromaticity of all these species was calculated on a per

205 ncreasing electron density or decreasing the aromaticity of aromatic repeating units in poly(carbamat

206 energy transitions originate from Baird 4npi aromaticity of compounds 7 in lieu of the intrinsic Huck

207 The d orbital aromaticity of Cu(4)Li(2) also is indicated by its atomi

208 erally, NICS(0)pizz and PDI point to similar aromaticity of diazaborines and their parent azaborines,

209 Aromaticity of diazaborines and their protonated forms i

210 Does further protonation change aromaticity of diazaborines?

211 The aromaticity of each individual ring and of the whole mol

212 s review highlights different aspects of the aromaticity of fullerenes and EMFs, starting from how th

213 tion) of intermolecular interactions and the aromaticity of H-bonded substrates.

214 The aromaticity of HCPN3(-) has been assessed using nucleus-

215 dulation due to enhancement or disruption of aromaticity of heterocycles is experimentally revealed b

216 utational studies yielded insights about the aromaticity of novel, differentially fused [b,f]borepins

217 y calculated measure for dealing with global aromaticity of polycyclic systems.

218 This study seems to indicate a high aromaticity of pyrimidine and pyridazine derivatives, cl

219 In addition, aromaticity of related compounds such as heterometallabe

220 The aromaticity of ring A, chemical bonding, the O(1)...O(2)

221 l analysis and calculations suggest that the aromaticity of the 1,3-dihydro-1,3-azaborine heterocycle

222 f the substituted benzene tetraanion and the aromaticity of the 6C, 10pi-electron system were establi

223 A combination of effects on the aromaticity of the aminopyrrole ring increased the relat

224 y energetic isomers b and the relatively low aromaticity of the azole rings.

225 imental probe of the magnetic anisotropy and aromaticity of the C18 ring through the progressive NMR

226 erve an increased influence of triplet state aromaticity of the central 4n ring as given by Baird's r

227 e keto tautomer is associated with a loss of aromaticity of the cofactor.

228 ain, electronic and spectral properties, and aromaticity of the compounds are discussed.

229 Is there a correlation between the (hetero)aromaticity of the core of a molecule and its conductanc

230 The aromaticity of the dianion (2) and the antiaromaticity o

231 l and computational results suggest that the aromaticity of the dihydroheteroacenes is reduced.

232 cyclic ring systems to give a measure of the aromaticity of the entire system is justified.

233 tions due to the inherent hydrophobicity and aromaticity of the Fmoc moiety which can promote the ass

234 f a 99-atom species is largely influenced by aromaticity of the ligand and less so on the bulkiness o

235 Aromaticity of the most aromatic 1,3-azaborine remains a

236 ical analyses, demonstrates the basis of the aromaticity of the parent osmapentalynes.

237 formation, is rationalized by evaluating the aromaticity of the resonance structures that contribute

238 kbone, the H-bond donor/acceptor moiety, and aromaticity of the side group analogous to Phe-2 of rito

239 In general, the aromaticity of the substituted rings in triplet carbenes

240 ndent chemical shift (NICS(0)) evaluation of aromaticity of the transient structures.

241 re derived from a topological variant of the aromaticity of the transition state principle.

242 paper is to assess how the difference in the aromaticity of the two enolate ions affects the intrinsi

243 The Mobius aromaticity of these osmapentalenes, documented by X-ray

244 leads to the surprising conclusion that the aromaticity of these rather reactive, kinetically unstab

245 e compounds gave valuable insights about the aromaticity of these symmetrically fused [b,f]borepins.

246 e to quantitatively estimate the strength of aromaticity of these systems.

247 ed and fascinating insights into the complex aromaticity of those compounds, including a formally aro

248 he-art computational methods to evaluate the aromaticity of transition structures are described brief

249 Spectroscopic results suggested that the aromaticity of WEOM followed white ash > control > black

250 ed that while the central benzene ring loses aromaticity on enolization, the alpha-keto-lactone ring

251 current mapping approach is used to evaluate aromaticity on the magnetic criterion.

252 C promotes local two-dimensional aromaticity on the surface and the aromatic arrangement

253 p lacking typical haptenic features, such as aromaticity or charge, which are often incorporated into

254 H-bonding interactions that enhance aromaticity or relieve antiaromaticity are fortified, wh

255 tructure-based "harmonic oscillator model of aromaticity" or the HOMA method leads to the surprising

256 he effect of size, hydrophobicity, polarity, aromaticity, or charge on the affinity for Glc-1-P.

257 esults on furan, pyrrole, and thiophene, the aromaticity ordering in the six five-membered heterocycl

258 Aromaticity parameters such as NICS values, HOMA and Bir

259 Multidimensionality of the aromaticity phenomenon is studied with use of principal

260 Moreover, we suggested that local aromaticity plays a determining role in the reactivity o

261 6pi-electron system leads to a reduction in aromaticity, presumably due to a stronger bond localizat

262 roductory highlight of the various types of "aromaticity" previously invoked, and by a focus on the r

263 The "trefoil" aromaticity, previously postulated for aromatic molecula

264 use it is driven by its proclivity to regain aromaticity, PyH2 is a potent recyclable organo-hydride

265 s of sigmaiso(r) are also consistent with an aromaticity reduction of the order thiophene > pyrrole >

266 E2:E3 and fluorescence index) and divergent aromaticity (reflected by SUVA254) depending on oxygen a

267 hemical descriptors of molecules that convey aromaticity-related character are reviewed in the contex

268 eased contributions of cyclopropenium cation aromaticity restrict the quinoidal charge carriers due t

269 aticity in addition to the double-half-twist aromaticity revealed by the annulene as a whole.

270 oximately between furan and thiophene on the aromaticity scale.

271 On NICS(0) and HOMA scales of aromaticity, several NHCs showed high aromaticity, while

272 lectron delocalisation, aromaticity and anti-aromaticity, sigma and pi aromaticity,....

273 ple amino acid properties (charge, polarity, aromaticity, size and electronic properties) as features

274 ge of sulfide concentration (1-100 muM), DOM aromaticity (specific ultraviolet absorbance (SUVA254)),

275 Some of these new indicators of aromaticity such as the PDI, FLU, ING, and INB were defi

276 wo indirect parameters of mineralization and aromaticity, suggesting that soil organic matter quality

277 is formal dearomatization sequence led to an aromaticity switch and the formation of a six-pi-electro

278 eavage, leading to an unprecedented reversal aromaticity switch.

279 review the different existing descriptors of aromaticity that are based on electron delocalisation pr

280 In spite of its low apparent aromaticity the new octaphyrin is a potent chromophore w

281 eral foundation for the definition of "carbo-aromaticity", the relevance of which is surveyed through

282 5-C6 double bond and consequent loss of ring aromaticity, the C4 position of both these saturated pyr

283 ion of transition states by coarctate Mobius aromaticity, the ethynologation principle, and the stere

284 tively, support the widely accepted order of aromaticities thiophene > pyrrole > furan.

285 the Mobius concept extends the principle of aromaticity to 4n mobile electron species, the rare know

286 elocalization effects ranging from strong pi aromaticity to weak intra- and intermolecular hyperconju

287 ational methods developed as descriptors for aromaticity together with a critical evaluation of their

288 zaborines and methyl acrylate correlate with aromaticity trends and place 1,2-azaborines approximatel

289 are explained by considering their differing aromaticities using in-depth computational methods.

290 tate might correlate with the development of aromaticity was also examined.

291 The concept of aromaticity was initially introduced in chemistry to acc

292 rough the effects of differential strain and aromaticity, were computed at the B3LYP/6-311G* computat

293 s in various PAHs are related to the loss of aromaticity, which can be predicted using the simple Huc

294 of aromatic system that we refer to as cubic aromaticity, which follows a 6n+2 electron counting rule

295 heterocycle has a detrimental effect on its aromaticity, which is very minor in oxazole, when compar

296 les of aromaticity, several NHCs showed high aromaticity, while E(aroma) (17.2-19.4 kcal/mol) indicat

297 d-shell B35(-) is found to exhibit triple pi aromaticity with 11 delocalized pi bonds, analogous to b

298 be described as a three-dimensional sigma/pi-aromaticity within the 14pi dimers.

299 borepin cores forced a high degree of local aromaticity within the borepin moieties relative to othe

300 Our calculations reveal a strong sigma-aromaticity within the plane of the four sulfur centers