ライフサイエンスコーパス: bond dissociation energy

1 is calculated to have a remarkably small C-H bond dissociation energy.

2 rmodynamic cycle to afford the homolytic C-H bond dissociation energy.

3 nerate important thermochemical data such as bond dissociation energies.

4 method for the experimental determination of bond dissociation energies.

5 o react with hydrocarbons, owing to high C-H bond dissociation energies.

6 bond [1.632(1) angstrom], indicative of low bond dissociation energies.

7 ting units in the solid state with decreased bond dissociation energies.

8 carbons characterized by relatively high C-H bond dissociation energies.

9 alkanes, that the reactivity correlated with bond dissociation energies.

10 in many cases, reanchored or adjusted to 0 K bond dissociation energies.

11 is in accordance with their generally higher bond dissociation energies.

12 < E(a)(4-O-5), vary proportionally with the bond dissociation energies.

13 are also predicted to have unusually low C-H bond dissociation energies.

14 mental and computational data related to C-C bond dissociation energies.

15 exhibit a strong correlation with their C-H bond dissociation energies.

16 is procedure is most often used to determine bond dissociation energies.

17 acenaphthylene's (10H) first and second C-H bond dissociation energies (117 +/- 4 and 84 +/- 2 kcal

18 urement of the formal, gas-phase, d(8)-d(10) bond dissociation energy across a series of structurally

19 m mechanical calculations, including crystal bond dissociation energies and (solid phase) reduction p

20 measurement of metal or halide ionic adduct bond dissociation energies and for the measurement of bo

21 The properties include the bond dissociation energies and ionization potentials, an

22 imal radical accessibility due to higher C-F bond dissociation energies and limited surface oxidation

23 these radical species was quantified through bond dissociation energies and relative rotational energ

24 s has allowed the determination of Ni-C(NHC) bond dissociation energies and the synthesis of various

25 nts, Hammett plots, and correlation with C-H bond dissociation energies and with support by DFT calcu

26 llenge and is underdeveloped due to the high bond dissociation energy and strong resonance stabilizat

27 OEEFs also affect bond-dissociation energies and dissociation modes (coval

28 transition-state geometry (related to the CX bond-dissociation energy) and to the interaction between

29 positions of arenes correlated with the C-H bond dissociation energies, and Hammett correlations for

30 elationships between heats of hydrogenation, bond dissociation energies, and pai-bond strengths are a

31 activation due to longer bond length, lower bond dissociation energy, and higher absolute charge den

32 earance of plots of KIE(exp) against the C-H bond dissociation energy, and its origins are discussed.

33 ic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with suppo

34 ted for a homolytic process given known Co-C bond dissociation energies; and was of broad scope with

35 Particle-size-dependent metal-ligand bond dissociation energies are another implication from

36 Theoretical bond dissociation energies are determined from single-po

37 indicate that the experimentally determined bond dissociation energies are most likely correct, whic

38 Acidities, electron affinities, and bond dissociation energies are reported, and the followi

39 Single, double, and triple bond dissociation energies are useful quantities, but st

40 rate of substrate oxidation on the substrate bond dissociation energy as compared to other metal comp

41 cal force cleaves the sp-sp(2) bond of PPEs (bond dissociation energy as high as 600 kJ mol(-1)).

42 emoselectivity favoring C-H bonds with lower bond dissociation energy as well as a wide range of func

43 The magnitude of the bond dissociation energy as well as the inability to obs

44 pendent thermodynamic evaluations of the O-H bond dissociation energies (BDE(OH)) for the correspondi

45 dicals were calculated at 298 K to determine bond dissociation energies (BDE) and radical stabilizati

46 The effect of remote substituents on bond dissociation energies (BDE) is examined by investig

47 Computation of C-Br bond dissociation energies (BDE) of the complexed and un

48 Fe(IV)=O mediated cleavage of C-H bonds with bond dissociation energies (BDE) of up to ~100 kcal/mol.

49 ndered coupling partners with relatively low bond dissociation energies (BDE) such as dicumyl peroxid

50 inating but challenging due to its large H-O bond dissociation energy (BDE(H-O) =5.1 eV).

51 ese values were used to re-evalulate the O-H bond dissociation energy (BDE(OH)) of the corresponding

52 different alkyl halide initiators using R-X bond dissociation energy (BDE) and Cu-X halogenophilicit

53 The O-H bond dissociation energy (BDE) and ionization potential

54 his heat of formation was used to derive the bond dissociation energy (BDE) at the 5-position of m-be

55 ured heat of formation indicates a third C-H bond dissociation energy (BDE) in 1,3,5-trimethylbenzene

56 rmodynamic cycle to provide a bridgehead C-H bond dissociation energy (BDE) of 109.7 +/- 3.3 kcal/mol

57 ctivation is more favorable due to the lower bond dissociation energy (BDE) of C(acyl)-O bond, which

58 onally defined as the difference between the bond dissociation energy (BDE) of CH(3)-H, as a referenc

59 The alpha-C-H bond dissociation energy (BDE) of phenylcyclopropane (1)

60 cal cycle to determine the corresponding C-H bond dissociation energy (BDE).

61 rce is proportional to the difference in the bond-dissociation energies (BDE >94 kcalmol for homolyti

62 monotonically increase with increasing NO-H bond dissociation energy (BDENO-H) of the N-hydroxylamin

63 The homolytic bond dissociation energies (BDEs(O-H)) for the M(III/II)

64 For substrates with C-H bond dissociation energies (BDEs) > 92 kcal/mol, the act

65 c reactivity of these methods is governed by bond dissociation energies (BDEs) and reduction potentia

66 These calculations reveal that W-H homolytic bond dissociation energies (BDEs) decrease with increasi

67 For substrates with greater C-H bond dissociation energies (BDEs) F(8)Cmpd-II(LutH(+)) r

68 The homolytic bond dissociation energies (BDEs) for the acidic C-H bon

69 Bond dissociation energies (BDEs) for the O-H bonds of t

70 A new approach for calculating bond dissociation energies (BDEs) from ES-MS/MS measurem

71 and calculated (B)H(+)-18C6 and (18C6)H(+)-B bond dissociation energies (BDEs) is found with M06 theo

72 en the measured and calculated (AA)H(+)-18C6 bond dissociation energies (BDEs) is found with M06 theo

73 Theoretical calculations on the C-F bond dissociation energies (BDEs) of all PFAS structures

74 DFT calculations allowed estimating the Bond Dissociation Energies (BDEs) of each hydrogen atom

75 determine the activation energies (AEs) and bond dissociation energies (BDEs) of metal cation-trieth

76 Bond dissociation energies (BDEs) of O-H bond in the hyd

77 clotron resonance mass spectrometer, and the bond dissociation energies (BDEs) of the alpha C-H bonds

78 On the basis of the homolytic bond dissociation energies (BDEs) only, the (alpha)C-H b

79 Kinetic traces using substrates with bond dissociation energies (BDEs) up to 80 kcal mol(-1)

80 xperiments (T-CID) and compared the measured bond dissociation energies (BDEs) with those calculated

81 most cases substrates characterized by lower bond dissociation energies (BDEs), activated from an ent

82 y patterns that mirror the corresponding C-H bond dissociation energies (BDEs).

83 ctive site cysteines of PFL and a C(419) S-H bond dissociation energy between that of a secondary and

84 drogens is affected not only by the relative bond dissociation energies but also by the molecular con

85 m differences in reaction exothermicities or bond dissociation energies but via lowering the reaction

86 Moreover, molecular orbitals and bond dissociation energies calculations, and electron sp

87 Despite their high bond dissociation energy, cobaltocenium mechanophores ar

88 r, analysis of a comprehensive recent set of bond dissociation energies computed by Coote and co-work

89 Nevertheless, the high bond dissociation energy, coupled with the acidic nature

90 Corresponding changes in bond dissociation energies due to substitution of atom B

91 ion states toward substrates with modest O-H bond dissociation energies (e.g., 4-substitued-2,6-di-te

92 observed with upper limits for the quantity bond dissociation energy - electron affinity (BDE - EA)

93 t agreement between theory and experiment on bond dissociation energies, energy disposal in fragments

94 After calibration, reasonably accurate bond dissociation energy estimates are obtained for hydr

95 The calculated bond dissociation energies for breaking the C-N bond are

96 = 4 kcal/mol) is a consequence of normal C-H bond dissociation energies for cyclobutane (100.6 kcal/m

97 Both C-H bond dissociation energies for cyclobutene were measured

98 The effective FeO-H bond dissociation energies for FeTMPS-II and FeTDClPS-II

99 lds that are directly related to 0 and 298 K bond dissociation energies for M(+)-adenine after accoun

100 tions are interpreted to extract 0 and 298 K bond dissociation energies for the M(+)-AAA complexes af

101 A series of calculated O-O, C-O, and O-H bond dissociation energies (G2) point to special problem

102 inding is that these salts with moderate C-N bond dissociation energy generate alkyl radicals under m

103 Quantitative trends in bond dissociation energies have been identified for five

104 ermic reaction cross sections yields the 0 K bond dissociation energies in eV (kJ/mol) of D(0)(Pt(+)-

105 ison, the calculated sec-C-H and -C-CH(3) G2 bond dissociation energies in propane are 100.3 and 90.5

106 etermination of the homolytic gas-phase Co-C bond dissociation energies in the related adenosyl- and

107 y developed for the thermodynamic problem of bond dissociation energies in transition-metal complexes

108 The xenon-fluoride bond dissociation energy in XeF3- has been measured by u

109 allow the refinement of the cyclopropane C-H bond dissociation energy, in addition to the cyclopropyl

110 ermodynamic measurements show that Au(III)-X bond dissociation energies increase in the order X = I <

111 trate pK(a), but a poor correlation with C-H bond dissociation energies, indicating an asynchronous P

112 ng network failure and their relation to the bond dissociation energy is also provided.

113 contribution of these effects to the formal bond dissociation energy is large enough to be chemicall

114 dation of substrates possessing moderate C-H bond-dissociation energies is observed, correlating with

115 ydrogen atom transfer reactions in which the bond-dissociation energy is the thermodynamic driving fo

116 ion is correlated with the resulting M(II)-H bond dissociation energy (M = Pt > Pd), and reactions of

117 .9 kcal mol(-1) for the first and second C-H bond dissociation energies of 1-phenylcyclobutene, and a

118 ith the Co(+)-PR(3) (R = CH(3) and C(2)H(5)) bond dissociation energies of 2.88 +/- 0.11 and 3.51 +/-

119 The computed bond dissociation energies of a larger series of halo-he

120 Bond dissociation energies of alkali metal ion-halouraci

121 Although the C-H bond dissociation energies of alkanes have been widely e

122 nsible for the observed variation in the C-H bond dissociation energies of alkanes.

123 is favored by a reasonable match between the bond dissociation energies of both the main group and tr

124 rimidines assisted by DFT predictions of the bond dissociation energies of different C-Cl bonds.

125 nal energy distributions from which accurate bond dissociation energies of dimers and trimers and ene

126 The bond dissociation energies of early transition metal dib

127 n the range of 20-22 kcal mol(-)(1), and the bond dissociation energies of ROONO to form an alkoxy ra

128 the sulfuranyl radical intermediates and the bond dissociation energies of the alkyl and aryl bonds.

129 s of the model compounds show that the C1-C2 bond dissociation energies of the beta-1 lignin model co

130 On the other hand, the mean bond dissociation energies of the C-F bonds increase as

131 ot the lowest homolytic X-H (X = heavy atom) bond dissociation energies of the hydrogen-atom donors.

132 f the intrinsic interaction energies and the bond dissociation energies of the metal-ligand bonds in

133 Ab initio calculations of heterolytic bond dissociation energies of the peroxyl groups of smal

134 The structures and theoretical bond dissociation energies of these complexes are determ

135 Kinetic studies suggest a bond dissociation energy of 28.6 kcal/mol for the Cu(III

136 O(2) at 380 Torr spun to energies beyond its bond dissociation energy of 5.5 eV (J(max) = 364, E(rot)

137 m the speed of the recoiling carbon atoms, a bond dissociation energy of 602.804(29) kJ.mol[Formula:

138 The B-H bond dissociation energy of an NHC-borane complex has be

139 However, the high C-H bond dissociation energy of CH(4) and the absence of wel

140 the electron affinity (EA) of SO(3) and the bond dissociation energy of SO(3)(-) -> SO(2) + O(-) for

141 nergies, we are able to measure directly the bond dissociation energy of SO(3)(-)(X(2)A(1)) -> SO(2)(

142 This is likely due to the difference in bond dissociation energy of the abstracted hydrogen atom

143 The ether oxygen atoms increase the bond dissociation energy of the C-F bonds on the adjacen

144 The bond dissociation energy of the C-H bonds cleaved by 4 (

145 orrelation between the rate constant and the bond dissociation energy of the C-H bonds in the substra

146 The O-H bond dissociation energy of the Fe(II)-OH2 complex was e

147 boxylative functionalization by matching the bond dissociation energy of the hydrogen atom transfer r

148 f nearly 73 kcal/mol for the decrease in the bond dissociation energy of the O-H bond in the Sm(II)-w

149 sigma-radicals with an estimated heterolytic bond dissociation energy of the S therefore O bond on th

150 influenced by steric congestion and the C-H bond dissociation energy of the substrate.

151 The calculated adiabatic homolytic bond dissociation energy of this strained bond is only 6

152 The bond dissociation energy, on the other hand, suggested t

153 nnulated derivatives have remarkably low C-H bond dissociation energies (only 18-34 kcal mol(-1) for

154 of oxidizing a series of alkanes having C-H bond dissociation energies ranging from 99.3 kcal mol(-1

155 oleic acid, scales best with the substrates' bond dissociation energies, rather than pK(a)'s, suggest

156 such as aromatic substituents, complexation, bond dissociation energy, reduction potential, LUMO ener

157 nventional radical stabilization analysis of bond dissociation energies requires that they become mor

158 nization energy of O2 is more than twice its bond dissociation energy, so O2+ likewise cannot be ther

159 Comparison of the C-F and C-Cl homolytic bond dissociation energies suggests that an important th

160 excited OH radicals with energies above the bond dissociation energy, termed OH "super rotors", from

161 TM(cAAC)2], but the cations have much higher bond dissociation energies than the neutral molecules.

162 o-C bond activation by EAL and obtained Co-C bond dissociation energies that agree well with publishe

163 The C-H bond dissociation energies to form carbon radicals from

164 substrates determined the H-OFe(IV)-4-TMPyP bond dissociation energy to be approximately 100 kcal/mo

165 results were compared to computer-generated bond dissociation energies using Becke-style three-param

166 I/I) redox potentials and the carbon-halogen bond dissociation energies were observed.

167 vercome the large, unfavorable cobalt-carbon bond dissociation energy, which biases the reaction in t

168 s a bond's resistance to elongation, and the bond dissociation energy, which is the energy required t