ライフサイエンスコーパス: bond order

1 of the thioester carbonyl and a reduction in bond order.

2 , causing some decrease in the nonbridge P-O bond order.

3 nverse correlation between bond strength and bond order.

4 4 are of similar strength (~14 kcal/mol) and bond order.

5 r the binding site causes an increase in C-N bond order.

6 ully developed triple bond of 2.82 effective bond order.

7 p, enhances back-bonding, and lowers the C-N bond order.

8 scopic data and provide estimates of the M-M bond orders.

9 angle and therefore alter the Fe-NO and N-O bond orders.

10 e underlying changes in charge densities and bond orders.

11 increased M-O bond orders and decreased O-O bond orders.

12 tion of the attacking imidazole nucleophile (bond order = 0.03, 2.58 A).

13 ond order of the nicotinamide leaving group (bond order = 0.18, 1.99 A) and weak participation of the

14 The change from bond order 4 (in 1) to 3.5 in Mo(2)(hpp)(4)Cl is accompa

15 Natural Bond Order analyses indicate that upon oxidation from ur

16 The molecular orbital and natural bond order analyses of the BaNH wave function show Ba-N

17 R J analysis, and conformational and natural bond order analyses of tricyclic oxocane (1), resulting

18 Bond order analysis and partitioning reveals 4c-2e sigma

19 Atomic charges from a natural bond order analysis done with the MP2/aug-cc-pVQZ model

20 greement with DFT calculations and a natural bond order analysis.

21 based on the well-known relationship between bond order and bond length and makes use of the experime

22 The average bond order and bond length of the nonbridging V--O bonds

23 der/bond lengths to stretch frequencies, the bond order and bond length of the three nonbridging V--O

24 Natural bond order and NRT analyses of the electronic structure

25 A correlation between the topological bond order and the nature of the chemical bonds in MA il

26 engths that are consistent with the expected bond order and with DFT calculations that include treatm

27 e use of empirical relationships that relate bond orders and bond lengths to vibrational frequencies.

28 orbital of O(2) and results in increased M-O bond orders and decreased O-O bond orders.

29 orbital-based analysis to quantify molecular bond orders and to elucidate the electronic origin of su

30 a-)-NO(delta+) moiety, resulting in a higher bond order (and a 23 cm-1 shift to higher frequency) for

31 r L(R)FeNNFeL(R) show a reduction in the N-N bond order, and calculations (density functional and mul

32 icated considerable multiple character and a bond order approaching two.

33 xacarbenium ion character and with a C3-H(+) bond order approximately 0.6.

34 ysis, in which atom type, hybridization, and bond order are considered, more diversity is seen; there

35 For both d- and p-block compounds, the M-M bond orders are reflected in torsional barriers, bond-an

36 XAFS) spectroscopy to link the orientational bond order at three carbonaceous surfaces-rubbed polyimi

37 rmolecular bond critical points, topological bond orders, atomic charges, and the electrostatic poten

38 a-bonds with the concomitant increase of the bond order between the two metalated boron atoms.

39 Recent work on high bond orders between homonuclear transition metal atoms h

40 om the remaining nucleophilic OH(-) species (bond order (BO) 0.11).

41 Using empirical relationships that relate bond order/bond lengths to stretch frequencies, the bond

42 Natural bond order calculations provided natural atomic charges

43 Natural bond order calculations support this observation, and to

44 ur analysis of the Raman data shows that the bond order change of the nonbridging V--O bonds in the v

45 copy has been used to quantitate Mo-Ssulfido bond order changes in the cis-MoOS units as a function o

46 state for N-methyl picolinic acid in that no bond order changes take place at N-1.

47 Our bond-order computations establish that the methyl transf

48 This entire range bond order conservation (ER-BOC) provides an effective w

49 at pH 9.0, indicating that a significant O-O bond order decrease accompanies the steps from dioxygen

50 005 A in the active site, corresponding to a bond order decrease of 0.012 valence unit (vu).

51 period from M = Mn to M = Ni, as the formal bond order decreases from 5 to 1.

52 Mo distance to 2.172(1) A is observed as the bond order decreases to 3 in 4.

53 mes more positive and the Ti [double bond] N bond order decreases with larger R'), changes that shoul

54 ase as the oxidation state increases and the bond order decreases, while the diamagnetic, doubly oxid

55 We find the total bond order density (TBOD) as the ideal overall metric fo

56 r the thermodynamics of density and hydrogen-bond order fluctuations in liquid water.

57 significant changes are observed in the P-O bond orders for the bridging and nonbridging positions o

58 c bonding and a larger delocalization index (bond order) for the less polar U-Ni bond than U-Pd.

59 and AIM analyses are consistent with a Ge-P bond order greater than unity.

60 alized in terms of a formal reduction of the bond order in each NO unit to 1.5.

61 ion of this pi-bond increases the overall pi-bond order in the conjugative framework.

62 92N/S131A), indicating loss of P-O nonbridge bond order in the transition state.

63 n 3-Ni, consistent with slightly larger U-TM bond orders in the latter.

64 sights into a qualitative description of the bond orders in the transition state structure.

65 energy changes and the fractional change in bond orders in the transition state, it is argued that b

66 The Rh-X bond orders in the transition states for migratory inser

67 ticles and therefore modulate the effective "bond order." In addition, the improved accessibility of

68 length of the apical bonds suggests that the bond order is considerably less than unity.

69 h sigma and pi-bonding; however, the overall bond order is generally less than or equal to unity.

70 OMA), MCBO, Shannon aromaticity, and natural bond order (NBO) analyses.

71 ransition state, as reflected in the C3-H(+) bond order, nC3-H+.

72 ng of sigma- and a pi-orbital which afforded bond orders near two for the neutral compounds, 1, 2, 8,

73 The incoming thiolate nucleophile has a bond order of 0.11, corresponding to 2.47 A.

74 haracterized by a nicotinamide leaving group bond order of 0.14, corresponding to a bond length of 2.

75 C of ATP and the oxygen of the triphosphate (bond order of 0.23).

76 sigma bond, respectively, each with a formal bond order of 0.5 (hemi-bond).

77 -C of ATP is 2.03 A at the transition state (bond order of 0.67).

78 ron aromatic systems with a formal N-S (C-C) bond order of 1.25 even though they both have 6pi electr

79 ized-covalent Zr=P double bond, with a Mayer bond order of 1.48, and together with IR spectroscopic d

80 al a polarized-covalent UP bond with a Mayer bond order of 1.92.

81 n an uncommon Pd(2)(5+) species with a Pd-Pd bond order of 1/2.

82 th a 65% ionic contribution to the NRT Mn-Sn bond order of 2.25.

83 lecular orbital occupancies for an effective bond order of 2.83.

84 ver the two vanadium atoms, giving rise to a bond order of 3.5.

85 try calculations and the assumption that the bond order of a given atom with its nearest atoms in a c

86 uring C3-H(+) bond formation, with a C3-H(+) bond order of approximately 0.24.

87 )O isotopic shifts in 31P NMR to monitor the bond order of P-O bonds in a range of phosphate esters w

88 This is discussed in terms of a reduced bond order of the central bridging bond and overall weak

89 g scenarios allows for the definition of the bond order of the covalent bonds being (3-beta)/2, and t

90 horizontal lineN bonds with twice the Wiberg bond order of the formally single Th-N bond in the same

91 s uncovered a linear correlation between the bond order of the fused arene bond and the paratropicity

92 is characterized by the substantial loss in bond order of the nicotinamide leaving group (bond order

93 the PTPase variants studied, and the average bond order of the nonbridging V--O bonds decreased by 0.

94 molecules are not "maximally bonded" (i.e., bond order of three for M = Ge and five for M = Cr)?

95 nt Ni(II) -Ni(III) intermediate with a Ni-Ni bond order of zero.

96 Mayer-Millikan Pt-Pt bond orders of 0.173, 0.268, and 0.340 were calculated f

97 through an S(N)2-like transition state with bond orders of 0.50 to the thymine leaving group and 0.3

98 ich are close in energy and have formal Ir-O bond orders of 2 but differ markedly in their electronic

99 These correspond to bond orders of 3.5 (sigma(2)pi(4)delta(1)) and 4.0 (sigm

100 igma(2)pi(4)delta(x), x = 2, 1, 0, and Mo-Mo bond orders of 4, 3.5, and 3, respectively, has been acc

101 riers are calculated, and the structures and bond orders of the rate-controlling transition states ar

102 d binding affinity arguments and whether the bond orders of the VO bonds in the complex approach thos

103 ygen atoms suggests no significant change in bond orders of these atoms occurs, consistent with modes

104 m multiple pancake-bonded dimers with formal bond orders of up to five.

105 ive delocalization and associated changes in bond order on ionizing RNHN(O)=NOR' were found in densit

106 droquinone (H2Q) via the Pauling bond-length/bond-order paradigm.

107 agnetic resonance spectroscopy-derived amide bond order parameters and temperature-dependent H(alpha)

108 ive, is quite short-lived; and (iii) the C-H bond order parameters for the acyl chain of 1 are low co

109 For each lipid, the C-D bond order parameters have been calculated from de-Paked

110 The C-D bond order parameters of the different species have been

111 ulation using a quantum-mechanically derived bond-order potential shows that in iridium, two core str

112 e, O-O stretching frequency, and O-O and M-O bond orders provides new insights into subtle influences

113 mputational approaches also suggest low U-TM bond orders, reflecting highly transition metal localize

114 r to the ribose ring even though significant bond order remains to the nicotinamide leaving group.

115 is an evolved state formed via excited-state bond-order reversal and solvent reorganization in polar

116 he furanic ring region and is accompanied by bond-order reversal in the central portion of the polyen

117 are found to obey gas-phase coordination and bond order rules on the Pt(111) surface.

118 ifferently and have slightly lower effective bond orders than their carbon analogues.

119 g into account atom type, hybridization, and bond order), there are 1,246 different side chains among

120 hout regard to atom type, hybridization, and bond order), there are 1179 different frameworks among t

121 ich the ribosyl moiety possesses significant bond order to both nucleophile and leaving groups.

122 the nonbridging oxygens and conservation of bond order to phosphorus.

123 tes, where N1 protonation is partial and the bond order to the attacking hydroxyl nucleophile is near

124 transition state structure with substantial bond order to the attacking nucleophile and leaving grou

125 dicate there is no significant difference in bond order to the leaving group in phosphates, as compar

126 y dissociative SN1 transition state with low bond order to the leaving group, a transition state diff

127 ter at the anomeric carbon and insignificant bond order to the leaving group.

128 e kinetic isotope effects predict a residual bond order to the nicotinamide leaving group of 0.11, co

129 s indicate that the bridging and nonbridging bond orders to phosphorus in phosphate monoesters are no

130 enium ionlike transition state with very low bond orders to the leaving group nicotinamide and the nu

131 ion to changes near C(5), which could be low bond order torsional angle changes.

132 BPTZ decrease because of the decrease in the bond order upon reduction of the Me(2)BPTZ ligand in the

133 ond orbital analyses provided the associated bond orders, valencies, and natural population analysis

134 On the basis of these isotope effects, a bond order vibrational analysis was performed to locate

135 The platinum-oxygen bond order was investigated by oxygen atom projection in