ライフサイエンスコーパス: lone pair

1 izontal lineN(alpha) pi bond and the N(beta) lone pair.

2 lly reactive boron p-orbital and/or nitrogen lone pair.

3 +) ion complexes that contain a stereoactive lone pair.

4 bond anti-periplanar relative to the carbene lone pair.

5 s lower aromaticity and lack of a nonbonding lone pair.

6 H bonds toward the surface rather than the O lone pair.

7 1)npi* state associated with the N7 electron lone pair.

8 n is more effective when antiperiplanar to a lone pair.

9 a dark state (nOpi*) involving the carbonyl lone pair.

10 o repulsion between the diene and nitrogen's lone pair.

11 al surface interaction is through the oxygen lone pair.

12 the ethynyl group being oriented anti to the lone pair.

13 ine proton and the ethynyl group anti to the lone pair.

14 th isopropyl methyl groups are gauche to the lone pair.

15 eactivity owing to the presence of the Nbeta lone pair.

16 contain I(V) with a stereochemically active lone-pair.

17 ly pairwise electronic behavior of bonds and lone pairs.

18 is weakened by delocalization of the oxygen lone pairs.

19 ion between C-Si or C-Sn bonds and chalcogen lone pairs.

20 xist between electron-rich arenes and oxygen lone pairs.

21 ilization arises from the repulsion of p(pi) lone pairs.

22 ect, especially involving the anionic oxygen lone pairs.

23 ration, which instead can be provided by syn lone pairs.

24 sity comprised of the three valence electron lone pairs.

25 ixing of the orbitals occupied by the oxygen lone pairs.

26 pair donors, and the sigma*Xe-O orbitals are lone pair acceptors.

27 partate, and, at the same time, the nitrogen lone pair accepts a proton from the other aspartate; and

28 t-enhanced reactivity of nucleophiles with a lone-pair adjacent to the attacking center-was recently

29 The presence of lone pairs affects the geometry of the [4+2] adduct, and

30 ps occupying apical positions and the sulfur lone pair an equatorial position.

31 ergy difference between the frontier silicon lone pair and 3p orbitals.

32 ribooxocarbenium stabilization from the O5' lone pair and a pyrophosphate oxygen.

33 d the electron-rich character of the carbene lone pair and also enhanced the CO(2) binding energy to

34 The interactions between an oxygen lone pair and an aromatic ring are attractive at van der

35 bilizing interaction between a nitrogen atom lone pair and an aromatic sulfur system (nN --> sigma*S-

36 ive study of the interactions between oxygen lone pair and aromatic rings.

37 r conformations with H antiperiplanar to the lone pair and D gauche.

38 are consistent with loss of N5's nonbonding lone pair and decreased aromaticity, and illustrate the

39 an be used to raise the energy of the anchor lone pair and increase conductance.

40 directional dipoles of the endocyclic oxygen lone pair and of the highly polar axial Si-O bond.

41 eference for inward rotation of the nitrogen lone pair and outward rotation of the N-H group was foun

42 onic effects (repulsion between the nitrogen lone pair and polarized C-Pd bond at C2-/C6-positions an

43 icated weak interaction between the nitrogen lone pair and proximal radical center in angular 5,6-die

44 cceptor substituents delocalize the nitrogen lone pair and stabilize the reactant state of 2-azetines

45 is depends on the dihedral angle between the lone pair and the C-H, a further consequence is a prefer

46 favorable overlap between the diffuse ligand lone pair and the primarily 7s/6d acceptor orbitals on U

47 lized by an interaction between the nitrogen lone pair and the vacant pi* orbital.

48 The presence of multiple lone pairs and antibonding orbitals around the phosphoru

49 to minimize interactions between the oxygen lone pairs and the pi electrons.

50 condary orbital effect role for the nitrogen lone-pair and hence the process is likely neither purely

51 on produces electron-rich heterocycles (four lone pairs) and features homoatomic sigma-bond heterolys

52 teraction between K(+), the tryptamine NH(2) lone pair, and the indole ring in K(+)(Tryp) favors the

53 e radical prefers to align with the nitrogen lone pair, and this interaction leads to an A(1,3)-strai

54 om delocalization of either a syn or an anti lone pair, and with no detectable angle-independent indu

55 o the aromatic pi-system via the chalcogen p lone pairs, and greater overlaps among these components

56 There are no lone pairs, and the ptC-C bond lengths are ca. 1.50 A.

57 mides, and esters, and particularly when the lone pairs are engaged in orthogonal hydrogen bonding (h

58 spectrum despite the fact that the nitrogen lone pairs are held in a perpendicular geometry that wou

59 F, CN, CF3) have been prepared to determine lone pair-arene interactions in the off-center configura

60 ning pH-responsive species, namely, an amine lone pair as the electron donor and a cationic ring of m

61 d molecular orbital (HOMO)-with a Ge-centred lone pair as the HOMO-1.

62 ve electron-sharing bonds R-E-R and only one lone pair at atom E.

63 The sigma-lone pair at the divalent carbon is the HOMO of these sp

64 ly, resulting from the delocalization of the lone pair at the nucleophilic center, a sigma CC bond, a

65 re divalent E(0) compounds which possess two lone pairs at E.

66 ined rings, electronegative substituents, or lone-pair-bearing heteronuclei.

67 of the bonding was attributed to the reduced lone pair bond weakening effect, LPBWE, upon substitutio

68 bond with one water molecule at the nitrogen lone pair but only weakly N-H donating hydrogen bonds.

69 either antiperiplanar or synperiplanar to a lone pair, but the synperiplanar effect is smaller, as c

70 For cases where steric, lone pair-cation, and cation-pi effects have been invoke

71 ymmetry coordination environments favored by lone-pair cations.

72 ereochemical activity due to the Sn(2+) s(2) lone pair causes a crystallographically hidden, locally

73 UMO corresponded to an orbital that had n(+) lone pair character.

74 demonstrates the large non-Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen co

75 anism involves Cu(II) binding to the amide N lone pair, decoupling it from >N-C horizontal lineO reso

76 plexes, increasing the energy of the N(beta) lone pair decreases the ligand-to-metal CT (LMCT) energy

77 cophore for nAChRs and suggest that nitrogen lone-pair directionality and steric factors may be impor

78 However, in the case of the phenolates, the lone pairs do interact significantly.

79 Electronegative but lone pair-donating groups NR2, OR, and F stabilize the c

80 in unpaired electron spin density as axial N lone pair donation to Co(II) decreases.

81 rom Fe(III)-N-O bending, which is induced by lone-pair donation to the N(NO) atom.

82 educing anomeric power by diminishing either lone pair donor ability (solvent) or antibonding accepto

83 absence of a net charge, covalent bonds, or lone-pair donor groups.

84 he shift to be associated with the loss of a lone-pair donor interaction from the distal histidine th

85 en atoms in these cases are valence electron lone pair donors, and the sigma*Xe-O orbitals are lone p

86 by the competition between ferroelectric Bi lone pair-driven A site displacement, chemical order of

87 ted into a half-chair, in which the nitrogen lone pair eclipses the C-Sn bond.

88 confirmation of unusual features including a lone pair effect on (3)J(PH), the negative coupling cons

89 iously reported vicinal, 1,3- and 1,4-oxygen lone pair effects.

90 ctric phase transition ascribed to the 6s(2) lone-pair effects of Bi(3+) at around 135 K, and a long-

91 ontrary to common wisdom, fluorine is a good lone pair electron donor toward geminal sigma bonds.

92 ransfer transition involving donation of the lone-pair electron density on both Sb(III) and Sn(II) to

93 However, for substituents that stabilize by lone-pair electron donation, such as N or O centers, the

94 meanwhile, it is enhanced by the strength of lone pair electrons coordination with the heme iron.

95 Here we make use of the lone pair electrons found in most of 2D metal chalcogeni

96 The key role played by lone pair electrons in achieving this high efficiency in

97 ivation energies due to participation of the lone pair electrons in the cyclization reactions.

98 e consistent with donation from the nitrogen lone pair electrons into the carbonyl pi* orbital.

99 The lone pair electrons of an ortho-triazolo substituent pla

100 teract with the gold nanofingers through the lone pair electrons of pyridyl nitrogens, not through de

101 This masks the lone pair electrons of Ser-130 O gamma, reducing its nuc

102 d to be dependent on the availability of the lone pair electrons of the pendant groups.

103 Stable s(2) lone pair electrons on heavy main-group elements in thei

104 l, and the excitation primarily derives from lone pair electrons on the oxygen atom of water molecule

105 position or by placing substituents bearing lone pair electrons ortho to the dithiolanone-oxide (S1)

106 tributed to sigma-donation of the isocyanide lone pair electrons to the surface.

107 As the -CH2- unit lacks lone pair electrons, its effectiveness in the ribozyme r

108 .82-0.85) and the NBO energy of the nitrogen lone-pair electrons of amines (N = 59, R(2) values of 0.

109 sessing intramolecular hydrogen bonds to the lone-pair electrons of carbonyl oxygens have been examin

110 nergy, occupied orbitals associated with the lone-pair electrons on oxygen.

111 tion the planar Gln side chain such that the lone-pair electrons on the nitrogen nucleophile are orie

112 ressure-induced delocalization of non-bonded lone-pair electrons to sp(3)d(2) hybridization in two-di

113 ond acidity and basicity, polarizability and lone-pair electrons.

114 with (n-1)d(10)ns(0), d(0), or stereoactive lone-pair electrons.

115 even electron-rich aromatic rings and oxygen lone pairs exhibit attractive interactions.

116 F --> Te chelate motif supported by a strong lone-pair(F) --> sigma*(Te-C) donor-acceptor interaction

117 tween the radical alpha-C-H and the nitrogen lone pair followed by hydrogen abstraction within the co

118 the coordination geometry selected to favor lone pair formation on Pb(2+) ions and electrostatically

119 nerates the favored diastereomer, the oxygen lone pairs from the substituent are closer to the cation

120 involving both the ester and anionic oxygen lone pairs governs the conformational properties of the

121 hown by quantum mechanical calculations, its lone pair having an energy significantly lower than that

122 nt pyrazine and quinoxaline units involves a lone pair-heteroarene interaction which is much stronger

123 The LUMOs correspond to the "wasted" lone pair HOMOs of the alkaplanes.

124 and manifold originating from the hybridized lone pair in nitrogen orbitals of the Phthalocyanine rin

125 addition, we analyze the role of a carbanion lone pair in the rearrangement step, concluding that it

126 in the acylated catalyst and an appropriate lone pair in the substrate.

127 ased on the simple orbital mixing model, the lone pairs in a pair of neutral directly connected heter

128 The exo directed lone pairs in the latter are able to scavenge Lewis acid

129 = -0.83) and reinforces the notion that the lone pairs in these phenols are not readily available fo

130 he alpha-C-H sigma* orbital and a heteroatom lone-pair, increasing the C-H BDE and destabilizing the

131 t pi effects from the sigma single bonds and lone pair influences.

132 due to the N3'-H moiety having only a single lone pair instead of the two lone pairs present on the O

133 For the amine/Au contact, the nitrogen lone pair interaction with the gold results in a hybrid

134 become competitive with the commonly favored lone-pair interaction whenever the carbonyl group carrie

135 some cases in opposition to, cation-electron lone pair interactions.

136 e of distinctly coexisting weak covalent and lone-pair interactions, give rise to cooperative structu

137 ron-donor amine moiety converts the nitrogen lone pair into a sigma bond and the HOMO into a lower-ly

138 int energy by delocalization of the nitrogen lone pair into the C-H antibonding orbital.

139 t is due to delocalization of the phosphorus lone pair into the vacant p-orbital at germanium.

140 part, stabilized by delocalization of the N lone pairs into the vacant p-orbital at carbon (or a hea

141 f the amine is proposed to occur faster than lone pair inversion of the amine.

142 pairs of electrons on atoms neighboring the lone pair involved in reactivity when compared to the ba

143 is larger for 2 than for 1, whereas no extra lone pair is available in 2.

144 ehyde and the ester or amide carbonyl oxygen lone pair is found to play a major role in the favored t

145 he isopropyl methine proton both anti to the lone pair is only 5% at 95 K.

146 stituent and inward rotation of the nitrogen lone pair is preferred.

147 f stereoelectronic control by antiperiplanar lone pairs is operative, these are expected to hydrolyze

148 eme pocket polarity and the accessibility of lone pair, Lewis base donors.

149 nd O substitutents are bonded to an electron lone pair localized at the phosphorus endo-position.

150 iated with a dominant donation from a p-type lone pair localized on one of two iodine atoms, the sigm

151 The structure with the nitrogen lone pair located between the nonbridging oxygen atoms o

152 lar bond critical points and the oxygen atom lone-pair locations are discussed.

153 d with in-plane interactions and/or in-plane lone pairs, LP(n-) and LP(n+).

154 witterionic transition states facilitated by lone pair-LUMO interactions between the migrating R grou

155 s that the favored orientation of the oxygen lone pairs may be away from the 6-position of the tetral

156 volving an antibonding, b(1), combination of lone-pair MOs, occur in forming all (CO)(2n) molecules f

157 H KIE is due to hyperconjugation between the lone pair (n(p)) of O3' and the antibonding (sigma) orbi

158 --> sigma* orbital delocalization between a lone pair (n) of a (thio)amide donor and the antibonding

159 ong HB, involves charge transfer between the lone pair (n) of Y, and the sigma* orbital of E-X as emp

160 e opposed by the Pauli repulsion between the lone pairs (n) of O(i-1) and the bonding orbital (pi) of

161 z trajectory, involves delocalization of the lone pairs (n) of the oxygen (O(i-1)) of a peptide bond

162 z trajectory, involves delocalization of the lone pairs (n) of the oxygen (O(i-1)) of a peptide bond

163 low-lying dark state, involving the nitrogen lone pair (nNpi*), does significantly participate in the

164 In possessing a lone pair of electrons and an accessible vacant orbital,

165 mechanism, in which attack of the substrate lone pair of electrons on a Mo(VI)O2 unit initiates the

166 us, further supporting delocalization of the lone pair of electrons on phosphorus in PPPP-PANI copoly

167 MO is a Ge-C bonding combination between the lone pair of electrons on the germanium atom and the C-N

168 The lone pair of electrons on the silicon atom of (carbene)S

169 lu(144) and Glu(164) of the enzyme and has a lone pair of electrons poised to react with C(3) of the

170 redominantly by the presence of the Sn 5s(2) lone pair of electrons rather than the steric or electro

171 , which show that pyridinic defects retain a lone pair of electrons that are capable of binding CO2.

172 The donor oxygen donates a lone pair of electrons to the sigma* orbital of acceptor

173 tonation (protosolvation) prefers the oxygen lone pair of electrons, instead of a C---H bond.

174 singlet ground state and thus a metal-based lone pair of electrons.

175 ands containing a nitrogen that can donate a lone pair of electrons.

176 that cleavage by this enzyme can occur at a lone pair of Lys residues.

177 The electron lone pair of Lys-295 is steered by hydrogen-bonding inte

178 d involve two ammonia molecules in which the lone pair of one NH(3) becomes associated with the empty

179 omplexes in which gold(I) coordinates to the lone pair of oxygen.

180 result of interaction between water and the lone pair of the alpha-nitrogen in the trans-amide confo

181 is simultaneously interacting with the sp(2) lone pair of the carbene.

182 ive interaction of the trityl group with the lone pair of the enamine nitrogen is supported by the fi

183 n involves coordination of the SmI(2) to the lone pair of the nitrile nitrogen followed by an inner s

184 e of the reagent for substrates in which the lone pair of the nitrogen is electron releasing and thus

185 i))-sigma*CC interactions between the p-type lone pair of the terminal oxygen and adjacent unfilled C

186 teraction (the Plough effect) with the axial lone pair of X is important, whereas the n(X)(eq) --> si

187 gma orbital by two, adjacent, sp(2) nitrogen lone pairs of electrons and stabilization of the carbene

188 peculiar electronic structure of 3 with two lone pairs of electrons at the Ge atom.

189 al AsQ(3) units with stereochemically active lone pairs of electrons on arsenic.

190 increased reactivity of nucleophiles having lone pairs of electrons on atoms neighboring the lone pa

191 ich include n-pi* interactions involving the lone pairs of electrons on water oxygen atoms and the an

192 nteraction of two donor protons with the two lone pairs of oxygen.

193 ly from the negative hyperconjugation of the lone pairs of sulfur with the sigma (C-H) antibonding or

194 steers the orbitals containing the electron lone pairs of the attacking nucleophile (the 2' oxygen a

195 ve for these G.U pairs and perhaps to the N7 lone pairs of the G bases as well.

196 a weak electrostatic interaction between the lone pairs of the nitrogen atoms and the positively char

197 nto the chemical-bonding network, as well as lone pairs, of the prototypical PCM, Ge2 Sb2 Te5 (GST).

198 -donation is better represented by an oxygen lone pair on flat sites, whereas it is delocalized on bo

199 c, implying a measure of overlap between the lone pair on nitrogen and the empty orbital on carbon.

200 4(-) oxygens, typical of a sterically active lone pair on Pb(II).

201 state of the drug shows a highly delocalized lone pair on the amine nitrogen of the melphalan, which

202 osphoryl and guanidinium groups for the same lone pair on the bridging nitrogen, as previously sugges

203 ansfer (ET) via nucleophilic attack by its N lone pair on the C of CO(2), and finally (c) proton tran

204 as a nucleophile via attack of a metal-based lone pair on the empty pi orbital of the incoming olefin

205 tead: the nucleophilic attack of the carbene lone pair on the imino nitrogen (pathway "a") or on the

206 calcium ions electrostatically stabilize the lone pair on the nitrogen atom that forms during the iso

207 ds by an S(N)2-like attack of the heteroatom lone pair on the O-O bond of ground-state peroxynitrous

208 f a typical hydrogen bond, involving a sigma lone pair on the oxygen of the phenoxyl radical and the

209 calculations revealed that the stereoactive lone pair on the Pb(2+) cation is critical to producing

210 e either a carbon center or the absence of a lone pair on the proton donor, because F(3)Si-H.OH(2), F

211 he double substitution, R155K/D168A, and the lone pair on the quinoxaline in grazoprevir.

212 at hydrogen bonds directed toward the oxygen lone pairs on a trigonal oxyanion are stronger than hydr

213 Similarly, species with lone pairs on heavy atoms dominate the potential energy

214 at a rearrangement to one sigma bond and two lone pairs on sulfur is usually more favorable.

215 to be caused mainly by the effects of oxygen lone pairs on the C-H and C-C bond lengths along the C-C

216 ed to parallel alignment of the stereoactive lone pairs on the I(5+) cations.

217 al of the developing bond and antiperiplanar lone pairs on the nitrogens.

218 tionally been linked to interactions between lone pairs on the O(ester) atoms and P-O(ester) antibond

219 The latter bears two highly localized lone pairs on the phosphorus atom due to the LSi horizon

220 fect at present is hyperconjugation from the lone pairs on the ring heteroatom to the antibonding orb

221 ergistic effect of two types of stereoactive lone-pairs on Sb(III) and Sn(II) is critical for the cha

222 on atoms can react by addition to the oxygen lone pair or to the C=O double bond on both the triplet

223 he proximity of the bound SAM and orient the lone pair orbital on the amino nitrogen (N) of Gly towar

224 al disconnections-one involving the nitrogen lone-pair orbital and the other the carbonyl carbon of t

225 p and on the excitation energy of the oxygen lone-pair orbital.

226 ndent interaction between sulfur or selenium lone pair orbitals and sigma-orbitals, especially Si-Si

227 effects may contribute to catalysis, but the lone-pair orbitals are also aligned close enough to thei

228 tensive mixing of M-M pi and nitrogen ligand lone-pair orbitals in a manner qualitatively similar to

229 an antibonding, b(1g) combination of carbon lone-pair orbitals in four CO molecules and the b(2g) an

230 onally changed structure must then steer the lone-pair orbitals of the correctly positioned 2' oxygen

231 and a natural population analysis of natural lone-pair orbitals on the donor atoms support the mechan

232 uted to increased polarization of the iodine lone-pair orbitals onto C1.

233 f the oxyallyl LUMO with the carbonyl pi and lone-pair orbitals, making this reaction "hemipseudoperi

234 is of DFT calculations, to the twisting of N lone pairs out of conjugation with the carbonyl pi orbit

235 number of adjacent p-orbitals increases, the lone-pair p orbitals at fluorine become involved with MO

236 and various types of halogen bond acceptors (lone pair, pi and sigma bonds).

237 this selectivity reversal is the result of a lone pair-pi interaction between the substrate ligated b

238 lecule can be in one of three states: oxygen lone-pairs pointing leftward, pointing rightward, or pro

239 Basicities are enhanced by the lone-pair possessing atoms on the substituents' arms sta

240 g only a single lone pair instead of the two lone pairs present on the O3' atom substituted.

241 ation energy (E(aroma)), strength of carbene lone pair, proton affinity, and CuCl binding energy.

242 that in the six-membered ring antiperiplanar lone pairs provide a weak acceleration of the breakdown

243 PYCH dihedral angle theta (Y = O, N, C) and lone pair-PYC dihedral angle omega shows similar theta,o

244 c potential minimum, observed at the carbene lone pair region of NHC (V(min1)) as well as at the carb

245 om the norm in the alignment of the nitrogen lone pair relative to the adjacent sulfonyl groups, thes

246 uilibrium because the ion is destabilized by lone-pair repulsion.

247 ridines that operate with hydrogen bonds and lone pairs, respectively.

248 This is particularly problematic for lone-pair-rich, semiconducting materials, such as phase-

249 he sigma-hole on bromobenzene (BrPh) and the lone pair(s) of Pz significantly lowers the energies of

250 3]6- pi-network features incompletely filled lone-pair Sn states involved in in-plane trefoil aromati

251 The associated lone-pair stabilization of the transition state by Ox pr

252 We show that lone pair stereochemical activity due to the Sn(2+) s(2)

253 rt-butyl group (sterically driven) and the N-lone pair (stereoelectronically driven).

254 Electronegative substituents with lone pairs, such as halogen and oxygen, thus appear to d

255 ic potential minimum (V(min)) at the carbene lone pair suggested that annelation of heterocycle to a

256 rotations, and the propensity for the Pb(2+) lone pair to express its stereochemistry.

257 d relatively weak pi donation from the amide lone pair to platinum and supports a 14-electron assignm

258 fective electron transfer from the s-type Bi lone pair to the gold, increasing the formal oxidation s

259 rbital, with back-donation from the Ge or Sn lone pair to the H(2) sigma* orbital.

260 abilized by charge transfers from the N or O lone pairs to the quinone's pi* orbitals.

261 tional bridge (and therefore of the nitrogen lone pair) together with the unusual placement of the ar

262 ch has the effect of polarizing the nitrogen lone pair toward the imidazolidone ring rather than the

263 These calculations reveal that the lone pair type orbitals on the halogen-bonded anion gove

264 communication is mediated by the oxygen's 2p-lone pair, which is suitably oriented to play the role o

265 out of the porphyrin plane bears a nitrogen lone pair, which is therefore available for coordination

266 environment attributable to its stereoactive lone pair, which was qualitatively described by pseudopo

267 es bind to the metal substrate through the O-lone pair while making H-bonds with neighboring molecule

268 allows pi-interaction of the nitrogen-based lone pair with both the empty copper p-orbital and the p

269 rise from electron repulsion of the nitrogen lone pair with electron density from the butadiene moiet

270 plexes indicates that mixing of the nitrogen lone pair with the C-I antibonding orbital increases the

271 y increasing orbital overlap of the nitrogen lone pair with the incipient oxyallyl cation, is coupled

272 y close proximity alignment of the G67 amide lone pair with the pi orbital of the residue 65 carbonyl