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1 of the thioester carbonyl and a reduction in bond order.
2 , causing some decrease in the nonbridge P-O bond order.
3 bond orders while reducing the metal-Cp(ttt) bond order.
4 l=Al bond with a low dissociation energy and bond order.
5 ency vibrational modes that modulate the pai-bond order.
6 nverse correlation between bond strength and bond order.
7 4 are of similar strength (~14 kcal/mol) and bond order.
8 r the binding site causes an increase in C-N bond order.
9 ully developed triple bond of 2.82 effective bond order.
10 p, enhances back-bonding, and lowers the C-N bond order.
11 ai* orbitals leads to a reduction of the C-N bond order.
12 angle and therefore alter the Fe-NO and N-O bond orders.
13 e underlying changes in charge densities and bond orders.
14 increased M-O bond orders and decreased O-O bond orders.
15 scopic data and provide estimates of the M-M bond orders.
16 (g)(4s)sigma(u)(*)(4s)(2) configuration with bond order -0.5 wins over with increasing bond length.
18 ond order of the nicotinamide leaving group (bond order = 0.18, 1.99 A) and weak participation of the
19 gma(g)(4s)(2)sigma(g)(4p) configuration with bond order 1.5 dominates at short distances, while the r
20 rene](2) excimer (~30 kcal . mol(-1); formal bond order = 1) and similar to other weak-to-moderate cl
24 R J analysis, and conformational and natural bond order analyses of tricyclic oxocane (1), resulting
27 parameters, Wiberg bond indices from natural bond order analysis, and the atomic charges derived from
29 based on the well-known relationship between bond order and bond length and makes use of the experime
31 der/bond lengths to stretch frequencies, the bond order and bond length of the three nonbridging V--O
33 can compensate in materials with crystalline bond order and nearly glassy bond geometry, yielding a h
34 utationally derived parameters such as Ge-Ni bond order and Ni/Ge NPA charge, giving a thorough under
36 ar Li-Al interaction, characterized by a low bond order and relatively little charge transfer from Al
37 at the d(3) compound possesses a reduced M-O bond order and significantly longer Mo-O bond, accountin
38 ' elements (e.g., Ti, V, Cr) enhances atomic bond order and strength, diminishing Co anodic dissoluti
40 engths that are consistent with the expected bond order and with DFT calculations that include treatm
41 e use of empirical relationships that relate bond orders and bond lengths to vibrational frequencies.
43 al Raman and IR spectroscopy and theoretical bond orders and find that hydrogen bonding can red-shift
44 orbital-based analysis to quantify molecular bond orders and to elucidate the electronic origin of su
45 rable to analogous U(IV)=C bonds in terms of bond orders and total metal contributions to the M=C bon
46 a-)-NO(delta+) moiety, resulting in a higher bond order (and a 23 cm-1 shift to higher frequency) for
47 r L(R)FeNNFeL(R) show a reduction in the N-N bond order, and calculations (density functional and mul
48 Fe CH(2) bond covalency, considerable double bond order, and thus, substantial alkylidene character.
51 ysis, in which atom type, hybridization, and bond order are considered, more diversity is seen; there
52 For both d- and p-block compounds, the M-M bond orders are reflected in torsional barriers, bond-an
53 norganic domain, where sub-integer resonance bond orders are the essential origin of intermolecular a
54 XAFS) spectroscopy to link the orientational bond order at three carbonaceous surfaces-rubbed polyimi
55 rmolecular bond critical points, topological bond orders, atomic charges, and the electrostatic poten
60 hese broad variations by assigning a fixed n-bond order (BO(n)) to the triatomic terminal MNN moiety
62 Using empirical relationships that relate bond order/bond lengths to stretch frequencies, the bond
65 ur analysis of the Raman data shows that the bond order change of the nonbridging V--O bonds in the v
66 copy has been used to quantitate Mo-Ssulfido bond order changes in the cis-MoOS units as a function o
68 diates, (3) computed atomic charges (Natural Bond order, ChelpG, and Mulliken) at each carbon on the
72 predictive metal-ligand (15)N chemical shift-bond order correlations, and reframe our understanding o
73 at pH 9.0, indicating that a significant O-O bond order decrease accompanies the steps from dioxygen
77 mes more positive and the Ti [double bond] N bond order decreases with larger R'), changes that shoul
78 ase as the oxidation state increases and the bond order decreases, while the diamagnetic, doubly oxid
81 has a quadruple bond, even if the effective bond orders differ only by 0.5 unit instead of one unit.
82 microscopy, obtaining atomic resolution and bond-order discrimination using carbon monoxide (CO)-fun
84 significant changes are observed in the P-O bond orders for the bridging and nonbridging positions o
86 ied on either expensive ab initio methods or bond-order force fields requiring arduous parametrizatio
87 ethene to uranium reduces the carbon-carbon bond order from 2 to a value consistent with a single bo
89 risingly shortens the C1-C2 bond, making the bond order higher than a double bond, similar to the ben
93 re should be assigned based on the total pai-bond order in the MNNM core (number of pai-bonds), which
95 es suggest the pK(a) of 4 to be ~23, and the bond orders in 2, 3, and 5 are all in the range of a Ti=
99 energy changes and the fractional change in bond orders in the transition state, it is argued that b
101 ticles and therefore modulate the effective "bond order." In addition, the improved accessibility of
102 d than the singlet, in the quintet state its bond order increases substantially, yielding a flatter s
104 h sigma and pi-bonding; however, the overall bond order is generally less than or equal to unity.
105 ior of two archetypal examples of charge- or bond-ordered materials, magnetite and rare-earth nickela
106 of electrostatic potential (NCESP) and Mayer bond order (MBO) to describe solvent capability, which h
107 t with the predictions required for the high bond-order models of strongly [Formula: see text]-mixed
108 gaments/cartilages and bones, we report that bonding ordered nanocrystalline domains of synthetic hyd
109 ry of Atoms in Molecules (QTAIM) and Natural Bond Order (NBO) analyses indicate that for the neptuniu
111 xperimental evidence is supported by natural bond order (NBO) analysis to identify the types of inter
113 ng of sigma- and a pi-orbital which afforded bond orders near two for the neutral compounds, 1, 2, 8,
114 l shifts (NICS) and normalized multicentered bond orders (nMCBO) along reaction coordinates were used
116 haracterized by a nicotinamide leaving group bond order of 0.14, corresponding to a bond length of 2.
117 ric D(N)A(N) transition state with a Pauling bond order of 0.17 to the attacking hydroxide oxygen nuc
121 ron aromatic systems with a formal N-S (C-C) bond order of 1.25 even though they both have 6pi electr
122 d to non-branched chains with an average N-N bond order of 1.25, limiting their HEDM performances.
123 ized-covalent Zr=P double bond, with a Mayer bond order of 1.48, and together with IR spectroscopic d
125 ionic state (PER(2)(+)), featuring a pancake bond order of 1/2 with one-electron multicenter bonding
127 culations (PBE0/def2-tzvp/D3) support an N-N bond order of 2.1 in the bound N(2) with the calculated
131 sonable arguments may be made for a dicarbon bond order of [Formula: see text], [Formula: see text],
132 try calculations and the assumption that the bond order of a given atom with its nearest atoms in a c
134 )O isotopic shifts in 31P NMR to monitor the bond order of P-O bonds in a range of phosphate esters w
135 This is discussed in terms of a reduced bond order of the central bridging bond and overall weak
136 g scenarios allows for the definition of the bond order of the covalent bonds being (3-beta)/2, and t
137 horizontal lineN bonds with twice the Wiberg bond order of the formally single Th-N bond in the same
138 s uncovered a linear correlation between the bond order of the fused arene bond and the paratropicity
139 is characterized by the substantial loss in bond order of the nicotinamide leaving group (bond order
140 the PTPase variants studied, and the average bond order of the nonbridging V--O bonds decreased by 0.
141 molecules are not "maximally bonded" (i.e., bond order of three for M = Ge and five for M = Cr)?
142 1, 2, and 3 are attributed to a metal-metal bond order of unity along with a 1a(2)1e(4) electronic g
146 through an S(N)2-like transition state with bond orders of 0.50 to the thymine leaving group and 0.3
147 ich are close in energy and have formal Ir-O bond orders of 2 but differ markedly in their electronic
149 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
150 riers are calculated, and the structures and bond orders of the rate-controlling transition states ar
151 d binding affinity arguments and whether the bond orders of the VO bonds in the complex approach thos
152 ygen atoms suggests no significant change in bond orders of these atoms occurs, consistent with modes
155 ive delocalization and associated changes in bond order on ionizing RNHN(O)=NOR' were found in densit
157 agnetic resonance spectroscopy-derived amide bond order parameters and temperature-dependent H(alpha)
158 ive, is quite short-lived; and (iii) the C-H bond order parameters for the acyl chain of 1 are low co
161 r's charge profoundly influences the pancake bond order (PBO) and the strength and structural prefere
162 machine-learned water model Machine-Learned Bond-Order Potential (ML-BOP) has a LLT that ends in a c
163 ulation using a quantum-mechanically derived bond-order potential shows that in iridium, two core str
164 ther general physics-based model (analytical bond-order potential) with a neural-network regression.
165 e, O-O stretching frequency, and O-O and M-O bond orders provides new insights into subtle influences
166 mputational approaches also suggest low U-TM bond orders, reflecting highly transition metal localize
167 es in conformation, adsorption geometry, and bond-order relations for azobenzene, tetracyanoquinodime
168 r to the ribose ring even though significant bond order remains to the nicotinamide leaving group.
169 rrelation of Th-P delta(iso) values to Mayer bond orders, revealing qualitative correlations generall
170 is an evolved state formed via excited-state bond-order reversal and solvent reorganization in polar
171 he furanic ring region and is accompanied by bond-order reversal in the central portion of the polyen
176 is of these data by Marcus-Cohen bond-energy-bond-order theory yields an accurate value for pK(a)* of
177 g into account atom type, hybridization, and bond order), there are 1,246 different side chains among
178 hout regard to atom type, hybridization, and bond order), there are 1179 different frameworks among t
182 tes, where N1 protonation is partial and the bond order to the attacking hydroxyl nucleophile is near
183 transition state structure with substantial bond order to the attacking nucleophile and leaving grou
184 dicate there is no significant difference in bond order to the leaving group in phosphates, as compar
185 y dissociative SN1 transition state with low bond order to the leaving group, a transition state diff
187 e kinetic isotope effects predict a residual bond order to the nicotinamide leaving group of 0.11, co
188 s indicate that the bridging and nonbridging bond orders to phosphorus in phosphate monoesters are no
189 enium ionlike transition state with very low bond orders to the leaving group nicotinamide and the nu
191 BPTZ decrease because of the decrease in the bond order upon reduction of the Me(2)BPTZ ligand in the
192 ond orbital analyses provided the associated bond orders, valencies, and natural population analysis
193 On the basis of these isotope effects, a bond order vibrational analysis was performed to locate
195 the germanium-germanium and metal-germanium bond orders while reducing the metal-Cp(ttt) bond order.