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1 ate description of the bond strength via the bond length.
2 f freedom, increases with increasing valence bond length.
3 D, B3LYP consistently overestimates the C2-O bond length.
4 orrelation between protonation state and N-P bond length.
5 e structure with only minor perturbations in bond length.
6 strength, with emphasis on the importance of bond length.
7 xygen positions and the often neglected Si-O bond length.
8 deling to result in unheard of carbon-oxygen bond lengths.
9 state, hybridization state, and metal-ligand bond lengths.
10 er of hydrogen bonds having relatively short bond lengths.
11 the S(0) and (1)pisigma* PESs at longer O-H bond lengths.
12 lity in these systems is limited to about 24 bond lengths.
13 delocalization interactions in impacting O-P bond lengths.
14 ty of the scissile O-P bond through computed bond lengths.
15 ith a square planar geometry but with longer bond lengths.
16 stituent) are shown to result in shorter O-P bond lengths.
17 ly the same quadratic dependence as the Ln-X bond lengths.
18 res with significantly different patterns of bond lengths.
19 t, having different directions and different bond lengths.
20 epsilon2...H...N (average R2= 0.98) hydrogen bond lengths.
21 ether with their binding energies, and their bond lengths.
24 ferences between the C(1)-C(2) and C(2)-C(3) bond lengths, (13)delta(3)-(13)delta(1) values, and the
27 The isostructural chloroxenate anions (Xe-Cl bond lengths, 2.9316(2) to 3.101(4) A) were synthesized
28 ccupancy of the Fe 3d orbital; a longer Fe-O bond length; a decreased covalency of the Fe-O bond; and
30 associated rate strongly correlates with the bond length alternation (BLA) of the two bridge bonds.
31 A detailed structure-property correlation of bond length alternation data and Raman frequencies is pr
34 nd length alternation, which showed that the bond length alternation was slightly greater for the ant
35 , when structures of 5(2-) and 5(2+) with no bond length alternation were examined, there was a drama
37 ed states have high cumulenic character (low bond length alternation) around the central region of th
38 s the electron delocalization, decreases the bond length alternation, and leads to variation in the w
39 nduced charge transfer, and reduction of the bond length alternation, as well as smaller Gibbs energi
40 examined through comparison of the degree of bond length alternation, which showed that the bond leng
42 the absence of any significant carbon-carbon bond-length alternation (BLA) along their backbones.
43 -)) in the active site induce changes in the bond-length alternation of the all-trans retinyl chromop
44 43 nm spectral shift is due to an increased bond-length alternation of the protonated Schiff base of
46 the sum of van der Waals radii) and that the bond-length-alternation is perturbed in the vicinity of
52 n diffraction results, along with supporting bond-length analysis from high resolution x-ray diffract
53 und to decrease the unmodified thiolate Fe-S bond length and blue-shift the ligand-to-metal charge-tr
54 perties of the spacers can be predicted from bond length and conformation data (obtained from crystal
58 ll-known relationship between bond order and bond length and makes use of the experimental bond dista
59 ound state as linear 3Sigma(u)+ with 1.840 A bond length and molecular orbital occupancies for an eff
62 nifested by the pronounced elongation of O-C bond length and the tilting of the methoxy axis, which f
63 r, subject to larger deformation of the Pb-X bond length and X-Pb-X bond angles, sees the formation o
64 rine ring structure yielded the experimental bond lengths and 2sigma errors R(B-N) = 1.45(3) A, R(B-C
65 state is accompanied by an increase in Fe-N bond lengths and a concomitant contraction of intraligan
66 pyridine reveals the expected differences in bond lengths and also a structural change from two copla
69 iene) afforded 1-[Ir(COD)Cl], a complex with bond lengths and angles that were in accord with known N
71 'strained' frameworks requiring unrealistic bond lengths and bond angles), and that an effective 'fi
74 based on the precise structural parameters (bond lengths and coordination number) extracted from the
75 Further, the requirement for identical Cu-Se bond lengths and Debye-Waller factors at each absorption
77 nd 300 K also reveals elongation of the Fe-P bond lengths and increment in the Cl-Fe-Cl angle as the
79 large deviation from the correlation of C-C bond lengths and strengths, but the computed force const
81 3 calculations on 1a-c provided quantitative bond lengths and torsional angles to support the conclus
82 compounds with relatively short Fe-N(imide) bond lengths and two-electron reduction of the redox-act
83 ns is provided by a geometry optimization of bond lengths and valence angles with XRD torsion angles
85 tropy is -173.9 to -177.2 ppm (for 1.02 A NH bond length) and the site-to-site CSA variability is +/-
86 , Omega = 3) ground state, a similar 1.855 A bond length, and a fully developed triple bond of 2.82 e
87 he potential impact of charge, metal-iridium bond length, and stability of terminal vs internal alken
88 rotation angles, packing distances, hydrogen bond lengths, and helical pitches) for the one and three
89 is defined by the C(alpha)-C(alpha) virtual bond lengths, angles and dihedral angles, and the X-ray
91 nt collapse process didn't induce volume and bond length anomalies in the two compounds, the unique a
92 and width, orbital overlap, bond energy, and bond length are used to explain trends in electronic pro
94 xes, [Titm(Me)]ZnX, demonstrate how the Zn-C bond lengths are highly variable (2.17-2.68 A) and are u
96 or [2](2+), indicate geometries in which the bond lengths are shifted toward a quinoidal pattern rela
98 ion states are also highly asynchronous, but bond lengths are skewed in the opposite direction compar
99 ction induces substantial contraction in all bond lengths around the metal centers, along with diagno
101 etermination of the individual Zn-N and Zn-C bond lengths as 1.969(2) and 2.030(2) A, respectively.
102 irst breakthrough in direct C-H and C[double bond, length as m-dash]C bond alkynylation has also been
103 lic configurations; the presence of C[double bond, length as m-dash]C bonds and aromatic rings; and f
105 contributions of the carbene (LAu(+)[double bond, length as m-dash]CR2) and alpha-metallocarbenium (
106 ash]O units has been replaced by an S[double bond, length as m-dash]N moiety, they can confer new rea
107 es of sulfones where one of the two S[double bond, length as m-dash]O units has been replaced by an S
108 red as a metric of N(2) reduction to the N-N bond length, as there is excellent agreement between the
110 relation between increased atomic radius and bond length at C8 and decreased base pair stability.
111 ery well against CCSD, deviating in the C2-O bond length at most by 0.009 angstroms; it is, therefore
112 in vacuum and direct measurements of the C-C bond lengths at the edge show ~86% contraction relative
113 hat are unsupported by bridging ligands, the bond lengths being calculated as 3.229 A for [Re2Cp2(CO)
114 central two hydrogen atoms but also the H-H bond length between them depends significantly on the na
116 is observed, which can be used to determine bond lengths between selected pairs of equivalent atoms
117 In addition, there is a trend toward longer bond lengths between the C(2) ketal center and the aryl
118 l model of such a triplex is consistent with bond length, bond angle, and energetic restrictions (sta
120 verse-kinematics approach and assuming fixed bond lengths, bond angles, and peptide bond torsions, as
123 51(10) A(2)) exhibits a shorter average Fe-O bond length but a much higher static Debye-Waller factor
125 NMR spectroscopy reveals a very short H-H bond length, but the hydrogen molecule is activated towa
126 structural sensitivity to the corresponding bond lengths, but previous studies have failed to identi
129 s that the protonation state affects the N-P bond length by altering the magnitude of stabilizing n(O
130 mplex molecule via changing the metal-ligand bond length can shift its electronic energy levels and p
131 exes with unconventionally long metal ligand bond lengths can be isolated that provide options to dev
136 The widely believed correlation between the bond-length change and the sign of the frequency shift o
140 a 0.018 A decrease in C(delta)-H/C(gamma)-O bond length, consistent with favorable sigmaC-H --> sigm
141 ](+) complex exhibits symmetric Mn-O(peroxo) bond lengths, consistent with a side-on bound peroxo lig
142 us relaxations, involving large out-of-plane bond length contractions for the edge atoms (approximate
143 e scattering environments with corresponding bond lengths, coordination numbers, and Debye-Waller fac
146 anthanide contraction in the individual Ln-O bond lengths deviates considerably from the expected qua
148 veals the origin of the observed metal-metal bond length disorder, distinctively different for each s
150 ents, we show that these results support the bond length disproportionation model of the MIT in the r
151 and characterize the cluster structures and bond length distributions using density functional theor
153 arly resolved, with observable variations of bonding lengths due to excess Coulomb force from bare io
154 ack as reflected by free energy, C1-O1/O5-C1 bond length elongation/reduction, C1-O1 bond orientation
155 usually found in aromatic compounds such as bond length equalisation, energetic stabilisation, and p
156 jugated structures near the cyanine limit of bond length equalization as a result of the strong inter
157 eometry and essentially bulklike metal-metal bond lengths, even for the smallest (few atom) nanoparti
159 spin states as functions of the metal-oxygen bond length for a Co(3+) ion in an octahedral coordinati
162 persion correction resulted in shortened M-C bond lengths for the stable complexes, and it was found
164 n ground state structures, from noncanonical bond lengths for WT toward solution values with mutants.
165 At specific O-O distances, consistent with bond lengths found in amorphous Al2O3 or near Al2O3 surf
166 ddition can be used to controllably tune DNA bond length from 16 to 3 nm and to increase bond stabili
167 rgy with respect to displacement of the H-Cl bond length from its equilibrium value in the isolated m
168 ere we demonstrate the retrieval of multiple bond lengths from a polyatomic molecule by simultaneousl
169 ol over a reaction taking place more than 20 bond lengths from the controlling centre, corresponding
170 n these complexes and may help deduce the NO bond lengths from using experimental vibrational data in
171 eme in both structures is the elongated Pt-P bond lengths (>2.4 A), indicating that nucleophilic liga
175 y crystallography, which showed that the U-C bond length in 2 (2.624(4) A) is approximately 0.1 A lon
177 AFS) simulations indicate the average Fe-O/N bond length in Dfh is 2.13 A, consistent with a ligand g
179 is electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center.
181 g the Fe-O stretching frequency and the Fe-O bond length in this excited state and quantifying the pi
183 nship between NO vibrational frequencies and bond lengths in all of these NO-containing systems.
184 between microscopic and average cation-anion bond lengths in Co2+-doped CdSe nanocrystals but not in
186 ional tight binding/molecular mechanics, the bond lengths in the concerted mechanism's transition sta
187 a smaller singlet-triplet splitting, closer bond lengths in the ground (1)A' and the first excited (
190 The absence of differences in intraligand CC bond lengths in the transition states relative to the gr
194 I(t)BuPrCO(2) (2f) indicate that the C-CO(2) bond length increases as the N-substituents rotate towar
195 and the average first nearest-neighbor Pt-Pt bond length increases by 3%, agreeing well with experime
197 eatures a virtually planar central ring with bond lengths indicating significant delocalization.
198 r the complex, the experimental ethylene C-C bond length is 1.432(5) A, which falls between the free
200 nd Co(2+)Cbi+ cofactors; however, the Co-OH2 bond length is lengthened by about 0.2 angstroms for the
202 re of 3-t-Bu reveals that the trans U-O(ArO) bond length is shortened by 0.1 A in comparison to the c
204 hermore, the difference in Hg-EPh and Cd-EPh bond lengths is a function of the chalcogen and increase
205 AdoCbl structure, and specifically the Co-C bond length, is not a basis of Co-C bond cleavage cataly
206 ry shows the shortest alkyl carbon-copper(I) bond length known (1.8809 A) and a rather large H-C-H an
207 um dots registered to within a single atomic bond length (limited by the polydispersity of the quantu
208 ue series of ruthenates in which the average bond length <A-O> remains the same but the bond-length v
209 c SrRuO3 can be obtained from the curve at a bond length <A-O>, which makes the geometric factor t =
214 site in a Ni(micro(3)-S)(2)Fe face with mean bond lengths Ni-P = 2.147(9) A and Ni-S = 2.29(2) A.
216 o measure a 0.1 A displacement in the oxygen bond length occurring in a time interval of approximatel
218 e compound II derivative were an iron-oxygen bond length of 1.82 A and an iron-sulfur bond length of
219 ffraction reveals a uranium-terminal nitride bond length of 1.825(15) angstroms (where 15 is the stan
221 ne structure analysis found a short Fe-(O/N) bond length of 1.96 A at pH 8.50, strongly suggesting th
223 gen bond length of 1.82 A and an iron-sulfur bond length of 2.24 A, both of which indicate an iron-ox
225 possesses trans-planar geometry and an Al-Al bond length of 2.3943(16) A, which is the shortest dista
231 ained from fits of the EXAFS region are Fe-O bond lengths of 1.78 A for the alkylperoxoiron(III) inte
232 degree of N1 protonation with the decreased bond lengths of 1.92, 1.55, and 1.28 A, respectively.
233 CoO(2) structure, resulting in different M-O bond lengths of 1.93 and 2.07 Angstroms for Mn-O and Ni/
234 n this work with average Fe-Nimido and Fe-Fe bond lengths of 1.941(6) and 2.530(1) A, respectively.
236 he Zr-(CH3)(bridging) and Al-(CH3)(bridging) bond lengths of 1b (2.505(4) A and 2.026(4) A, respectiv
239 raction studies of AsP(3) have provided r(g) bond lengths of 2.3041(12) and 2.1949(28) A for the As-P
240 rgies, helical strain, dipole moments, and H-bond lengths of both types of helices, but especially fo
241 tion analysis reveals strongly elongated N-N bond lengths of dNN = 1.34(2)-1.35(3) A exceeding those
244 hile analysis of the differences between the bond lengths of the catalytic aspartates was performed u
246 f complexes to be closely isostructural; the bond lengths of the Hf complex are slightly shorter, but
248 have a very early transition state, when the bond lengths of the reactants just began to change.
249 n 27 assumed a flat geometry (Figure 4); the bond lengths of the tetracycle in 27 also fit well into
250 on of ultralong-range Rydberg molecules with bond lengths of ~100 nanometers and kilo-Debye permanent
253 er bond lengths than their respective single bond lengths or their separations in (calculated) isolat
254 s, elongation of the copper-to-apical-oxygen bond length, or a beneficial crosstalk between a materia
255 lly due to surface roughness, unequal native bond lengths, or conditions that act to unzip the bonds.
256 observed trends had been proposed, based on bond lengths, pyramidalization angles, shape and energie
259 a are highly distorted, with the interatomic bond lengths ranging from 1.690 to 1.847 A at 113 GPa.
260 ost distorted octahedra and a shortest Pb-Ru bond length relative to the average Pb-Ru bond length th
263 d framework distortions that balance the C-O bond lengths required for covalency with host-guest dist
264 e triflates reveals 1.658 and 1.619 A C-O(+) bond lengths, respectively, the former of which is a new
268 ost [Fe(IV)(O)(TMC)(X)](+) species have Fe=O bond lengths similar to that of [Fe(IV)(O)(TMC)(NCMe)](2
269 are no relationships or correlations between bond lengths, strengths, and vibrational frequencies.
270 solid state, complexes 2-5 feature short U-E bond lengths, suggestive of actinide-ligand multiple bon
271 is species support mechanism I, and the Ni-C bond length suggests a homolytic cleavage of the Ni(III)
274 nes in these structures have somewhat longer bond lengths than their respective single bond lengths o
275 Ru bond length relative to the average Pb-Ru bond length that has ever been reported in a perovskite
276 ak slip bond were detected with an effective bond length that is characteristic of short-range, stiff
279 XeO3)4], in which the cage anions have Xe-Br bond lengths that range from 3.0838(3) to 3.3181(8) A.
280 (S = 1/2), and, consistent with the extended bond length, the [FeO(2)](8) unit has only one Fe(III)-O
281 sing 17O chemical shift with increasing Si-O bond length, the shift observed also depends upon the ex
282 Via direct charge transfer or by affecting bond lengths, the ligand effects cause the Pd d band to
284 these changes are associated with changes in bond lengths upon ionization; in general, better agreeme
286 e bond length <A-O> remains the same but the bond-length variance varies, we are able to demonstrate
287 atomic interfaces and capture Angstrom-level bond-length variations in single-layer graphene and MoS2
289 eir exceptional properties to engineer their bond length, vibrational state, angular momentum and ori
290 ct of the trans phosphine ligand on the Ir-C bond lengths was smaller than the effect of the substitu
291 comitant with the quadratic decrease in Ln-X bond lengths, was confirmed by reexamination of four oth
294 ular configuration, causing expansion of the bond length, which then returns back to the contracted v
295 ve region (cSAR, known earlier as qSAR), and bond lengths, which have been regressed against Hammett
296 r changes in the metal-oxo and metal-hydroxo bond lengths, which is traced to the difference in d-orb
297 gle of the carboxylate group and the C-CO(2) bond length with respect to the imidazolium ring is depe
299 lts include the first measurement of an Am-S bond length, with a mean value of 2.921(9) A, by single-
300 The model explains an increased hydrogen bond length without nuclear quantum effects and for a pr
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