ライフサイエンスコーパス: aromaticity

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

2 , followed by a dehydration step for gaining aromaticity.

3 stems with tunable local antiaromaticity and aromaticity.

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

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

6 on in the molecular complexity and degree of aromaticity.

7 to their propensity to display nonbenzenoid aromaticity.

8 ransition state with Craig-Mobius-like sigma-aromaticity.

9 CuO NP decreased with NOM concentration and aromaticity.

10 opolymer with a high carbon content and high aromaticity.

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

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

13 of electronic and strain effects as well as aromaticity.

14 en undergo a very fast reoxidation to regain aromaticity.

15 es the current state of magnetic criteria of aromaticity.

16 asures have been widely employed to quantify aromaticity.

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

18 are inherently delocalized, not all exhibit aromaticity.

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

20 d be for a quinoid structure that diminishes aromaticity.

21 factors that affect both antiaromaticity and aromaticity.

22 ssigned to moieties with different degree of aromaticity.

23 monocyclic metallaboron systems with Mobius aromaticity.

24 eporphyrinoids indicate a lack of macrocycle aromaticity.

25 ith the 4n electron counting rule for Mobius aromaticity.

26 n counting rules opposite to those of Huckel aromaticity.

27 for planar cyclic systems to exhibit Mobius aromaticity.

28 n of the carboranes with their stability and aromaticity.

29 ement of two additional electrons to achieve aromaticity.

30 electronic correlations driven by switchable aromaticity.

31 among the best candidates to build on Mobius aromaticity.

32 c intermediates, which require disruption of aromaticity.

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

34 Aromaticity, a highly stabilizing feature of molecules w

35 btained information was enabled to constrain aromaticity accounting for the carbon skeleton only.

36 to obtain a new tensor with three new modes: aromaticity, alkylation, and sample.

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

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

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

40 itor hydrotreatment reaction pathways toward aromaticity and alkylation levels evolutions.

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

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

43 The concepts of excited-state aromaticity and antiaromaticity have in recent years wit

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

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

46 Aromaticity and antiaromaticity, as defined by Huckel's

47 Aromaticity and bonding in furan, pyrrole, and thiophene

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

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

50 stigate the charge state-dependent change of aromaticity and conjugation pathway in the macrocycle.

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

52 ave shown that there is an interplay between aromaticity and HB strength.

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

54 e understanding of the role of excited-state aromaticity and insight to designing functional photoact

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

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

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

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

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

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

61 monstrating the relationship between triplet aromaticity and singlet-triplet energy gap, confirming t

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

63 T), can stabilize the neutral state by local aromaticity and the doubly reduced state by global aroma

64 When the bay was ice-covered, both the aromaticity and the size of HS varied in the water colum

65 ease in its C/N ratio and an increase in its aromaticity, and (ii) changes in the WEOM chemical compo

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

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

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

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

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

71 e heterogeneity in the chemical composition, aromaticity, and the level of maturity of the kerogens f

72 Aromaticity, antiaromaticity, and their effects on chemi

73 The usefulness of aromaticity/antiaromaticity concepts to foresee structur

74 In some studied cases, the role of aromaticity/antiaromaticity fluctuations supposed to be

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

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

77 Ozonation decreases aromaticity, apparent molecular weight, and electron don

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

79 solubility when log D(7.4) measurements and aromaticity are considered.

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

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

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

83 bit the redox-associated variation of Huckel aromaticity as a mere consequence of the amido-like stru

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

85 7 in lieu of the intrinsic Huckel (4n + 2)pi aromaticity as encountered in NDI 1.

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

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

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

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

90 matic substrates associated with the loss of aromaticity, as well the regio- and stereoselectivities

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

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

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

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

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

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

97 Aromaticity can be defined by the ability of a molecule

98 aminocyclohexane (DACH) ligand ring size and aromaticity can be tolerated, ring orientation appears i

99 Aromaticity cannot be measured directly by any physical

100 how to use Baird's 4n rule on excited-state aromaticity, combined with Huckel's 4n + 2 rule for grou

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

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

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

104 The scientific significance of excited-state aromaticity concerns with the elucidation of processes a

105 aracterized by high DOC concentrations, high aromaticity, contribution of vegetation-derived DOM, and

106 T(1)) and E(S(1)) along an approximate (anti)aromaticity coordinate.

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

108 an be followed by the evaluation of magnetic aromaticity criteria such as NICS.

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

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

111 nyl functional groups, C=C double bonds, and aromaticity decrease rejection, that methyl and hydroxyl

112 st that permanganate oxidation decreased DOM aromaticity (decreased SUVA-254), decreased DOM electron

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

114 bility of m-C(2)B(10)H(12) is not related to aromaticity differences but to the location of the C ato

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

116 ll, we conclude that photoinduced changes in aromaticity facilitate the electrocyclization of dithien

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

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

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

120 form supramolecular polymers, the effects of aromaticity gain have been largely ignored.

121 Herein, we document the aromaticity gain in two different self-assembly modes of

122 It is not clear whether aromaticity has a size limit, or whether Huckel's rule e

123 Although aromaticity has long been considered a key requirement a

124 Classic formulations of aromaticity have long been associated with topologically

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

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

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

128 terparts, and consequently, we conclude that aromaticity in boron clusters survives radical structura

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

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

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

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

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

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

135 Here, we present evidence for global aromaticity in porphyrin nanorings with circuits of up t

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

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

138 maticity, whereas metallocenes present local aromaticity in the ligands.

139 rocycle, whose electronic resonance promotes aromaticity in the triplet state, stabilizing its energy

140 , have been shown to have various degrees of aromaticity in their ground state, almost no data are av

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

142 The aromaticity in this cyclophane has been examined experim

143 n jointly and synergistically by the loss of aromaticity in this motif from the formation of a reacti

144 sing decamethylcobaltocene results in global aromaticity (in the 6- state; [90 pai]) and antiaromatic

145 existence of diatropic currents, and thence aromaticity, in clusters and is comparable to the existe

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

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

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

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

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

151 ility of structural attribution, among which aromaticity indices (AI and AI(mod)) are widely used.

152 formation of 226 unknown DBPs with decreased aromaticity indices (AI(mod)) in the subsequent 3-day ch

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

154 studies including the calculation of several aromaticity indices (NICS, ACID, HOMA, FLU, MCI).

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

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

157 to further incorporate Mobius chirality and aromaticity into all kinds of stimuli-responsive devices

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

159 Aromaticity is a central concept in chemistry.

160 Aromaticity is a fundamental concept with implications s

161 Aromaticity is a key concept in organic chemistry.

162 Aromaticity is an essential concept in chemistry, employ

163 Aromaticity is an important concept to understand the st

164 Aromaticity is assigned by NMR spectroscopy and density-

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

166 ircuits of up to 162 pai-electrons (n = 40); aromaticity is controlled by changing the constitution,

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

168 calculations rationalize the reactivity and aromaticity is corroborated by nucleus-independent chemi

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

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

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

172 Aromaticity is predominantly associated with carbon-rich

173 negative correlation between conductance and aromaticity is robust.

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

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

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

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

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

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

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

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

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

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

184 analysis, HOMA (harmonic oscillator model of aromaticity), NICS (nucleus-independent chemical shift),

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

186 considering three dimensions: DBE related to aromaticity, number of carbon atoms related to alkylatio

187 It is also demonstrated that the aromaticity observed in closo-boranes and -carboranes is

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

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

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

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

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

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

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

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

196 We found that actual aromaticity of components may be both higher or lower th

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

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

199 Aromaticity of diazaborines and their protonated forms i

200 Does further protonation change aromaticity of diazaborines?

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

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

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

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

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

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

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

208 In addition, aromaticity of related compounds such as heterometallabe

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

210 tigations infer three-centered 2pai-electron aromaticity of the AlCP rings.

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

212 The lower carbon number and aromaticity of the archipelago-derived asphaltene photop

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

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

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

216 he stabilization of the ptSi geometry is the aromaticity of the central SiC(2) ring having two deloca

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

218 of the bound templates confirm the disrupted aromaticity of the edge-fused porphyrins in the neutral

219 in the P(V) complex significantly alters the aromaticity of the fluorene unit.

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

221 finding out a very good relationship between aromaticity of the ipso- and quasi-rings with the RAHB d

222 The level of aromaticity of the kerogen positively correlates with th

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

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

225 rich Ni cathode surface without breaking the aromaticity of the neighboring phenyl ring, leading to r

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

227 integrates a cyclohexadienone moiety and the aromaticity of the phenol is lost, was the only tautomer

228 lowed by a decarboxylation that restores the aromaticity of the phenyl.

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

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

231 bond length alternation, resulting in weaker aromaticity of the six-membered rings of the buckybowl s

232 ation barriers for vinyl radical attack with aromaticity of the target show the expected relationship

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

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

235 hereby proving the higher persistence of the aromaticity of the tridimensional compounds in heteroato

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

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

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

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

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

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

242 omatic vs antiaromatic character (or loss of aromaticity) of the primary phosphonium product.

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

244 omer is cyclic and doping establishes global aromaticity or antiaromaticity, then it is certain that

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

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

247 ue stable electronic structure with (d-p)pai aromaticity, partially rationalising 1's stability.

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

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

250 6pi-electron system leads to a reduction in aromaticity, presumably due to a stronger bond localizat

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

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

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

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

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

256 ere utilized in this study to probe into the aromaticity-related parameters of the proposed molecules

257 icity and the doubly reduced state by global aromaticity, resulting in an anode material with extraor

258 Computed energetic and magnetic criteria of aromaticity reveal that both modes of self-assembly incr

259 few effects: intramolecular charge transfer, aromaticity reversal, rotation, and stereoelectronic Ump

260 oximately between furan and thiophene on the aromaticity scale.

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

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

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

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

265 pproach for estimating singlet excited state aromaticity suggested in a recent Communication publishe

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

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

268 eavage, leading to an unprecedented reversal aromaticity switch.

269 heoretically determined properties elucidate aromaticity switching upon chemical reduction.

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

271 s shown to provide a feature-rich picture of aromaticity that is both quantitative yet still easily i

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

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

274 5-C6 double bond and consequent loss of ring aromaticity, the C4 position of both these saturated pyr

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

276 in, we exploit Baird's rule of excited state aromaticity to manipulate the singlet-triplet energy gap

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

278 d with Huckel's 4n + 2 rule for ground-state aromaticity, to tailor new potential chromophores for si

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

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

281 ter-soluble compounds with carbon number and aromaticity up to 2-fold higher than the starting materi

282 ubstituent effect on benzene's structure and aromaticity upon excitation to the first triplet excited

283 Strong aromaticity upon NaBH(4) reduction leading to a resonanc

284 tacking interactions can result in increased aromaticity upon self-assembly, highlighting its relevan

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

286 ative charge was probed as a perturbation of aromaticity using NICS scans.

287 Mobius aromaticity was developed for twisted annulenes with ele

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

289 In addition, by reducing aromaticity, we prevented phototoxicity.

290 increased degree of oxidation and decreased aromaticity were obtained.

291 Metallabis(dicarbollides) display global aromaticity, whereas metallocenes present local aromatic

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

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

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

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

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

297 rties, such as conformation, reactivity, and aromaticity, with implications for on-surface synthesis,

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