Computations on three isomers of La@C<sub>74</sub>

Slanina, Zdenêk; Uhlı́k, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru

doi:10.1002/qua.21648

Cited by 17 publications

(8 citation statements)

References 49 publications

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“…The role of the sole IPR cage is however quite different in the La@C 74 isomeric system. The La@C 74 isomer with the IPR cage ( Figure 3 ) is the lowest in energy [ 25 ] and the non-IPR species are located rather high. Temperature developments of the relative concentrations of the three La@C 74 isomers in the RRHO and FEM treatments are presented in Figure 4 —it is a system where the populations from the two approaches are considerably different.…”

Section: Resultsmentioning

confidence: 99%

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Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

et al. 2012

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Section: Resultsmentioning

confidence: 99%

“…The metallofullerenes based on the C n ( n = 72, 74, 76) cages have also been computed [ 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 ]. The first relative isomeric stabilities were evaluated [ 21 , 22 ] for Ca@C 72 and Ca@C 74 and it was shown that the non-IPR encapsulations are significant only in Ca@C 72 .…”

Section: Introductionmentioning

confidence: 99%

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

et al. 2012

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“…Haufe et al [18] have also prepared the new alkaline earth metal endohedral fullerenes M@C n (M = Ca, Sr, Ba; n = 74, 76) by means of the RF-method, and proved that the spectroscopic data are successful isolation of the two IPR-isomers Sr@C 76 -I and II. Additionally, the geometries and electronic properties of M@C 74 (M = Be, Mg, Ca, Sr, and Ba) [21][22][23][24], M@C 60 (M = Li, Na, and Cs) [25,26], La@C 72 [27], M@C 74 (M = Sc, La) [28][29][30], Yb@C 74 [31], and La@C 82 [32,33] have been systematically investigated.…”

Section: Introductionmentioning

confidence: 99%

Molecular geometries, electronic properties, and vibrational spectroscopic studies of endohedral metallofullerenes TM@C24 and TM@C24H12 (TM = Cr, Mo, and W)

Sun

et al. 2010

Struct Chem

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Molecular geometries, electronic properties, and vibrational spectroscopies of TM@C 24 and TM@C 24 H 12 (TM = Cr, Mo, and W) in their different spin configurations have been systematically investigated with the hybrid DFT-(U)B3PW91 functional. The results show that the TM atoms bind over the pentagon ring inside C 24 cage, and they move gradually toward the center of C 24 cage along with the increasing atomic radii. The most stable Mo@C 24 H 12 and W@C 24 H 12 are in their spin-triplet states. The analyses of dissociation energy and energy gap reveal that TM@C 24 (TM = Cr, Mo, and W) and Cr@C 24 H 12 are not only thermodynamically stable, but also considerably stable kinetically. Meanwhile, natural population analyses tell us that the two cages act as electron acceptors, and the transferred charge from the W atom to C 24 cage is the largest in the endohedral metallofullerenes. Additionally, the vibrational frequencies and active infrared intensities may be used as evidence to characterize these unknown species.

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“…[4–8] A great number of applications ascribe mainly to their unique physical and chemical properties such as electrical conductance, ferroelectricity, nonlinear optical properties, and so forth. Especially, the hollow fullerene cages can be modified with the targeted structures and interesting electronic features by means of the endohedral atoms[9–17] and small molecules[18–22] or exohedral species,[23–25] and then establish the novel form of carbon materials, and extend the scope of applications. For understanding their potential applications, the structural and electronic properties of each fullerene derivative are an essential prerequisite and should be first explored.…”

Section: Introductionmentioning

confidence: 99%

Understanding why rheumatoid arthritis patient treatment preferences differ by race

Constantinescu

Goucher

Weinstein

et al. 2009

Arthritis & Rheumatism

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Background Rheumatoid arthritis (RA) patient preferences may account for some of the variability in treatment amongst different racial groups. How and why treatment preferences differ by race is not well understood. We sought to determine whether Black and White RA patients differ in how they evaluate the specific risks and benefits related to medications. Methods 136 RA patients completed a conjoint analysis interactive computer survey to determine how they valued the specific risks and benefits related to treatment characteristics. We calculated the importance that respondents assigned to each characteristic and the ratio of the importance that patients attached to overall benefit versus overall risk. Subjects having a risk ratio of less than one were classified as being risk averse. Results The mean age of the study sample was 55 years (range 22–84), 49% were Black and 51% were White. Black subjects assigned the greatest importance to the risk of cancer, whereas White subjects were most concerned with the likelihood of remission and halting radiographic progression. Fifty-two percent of Black subjects were found to be risk averse compared to 12% of the White subjects (p<0.0001). Race remained strongly associated with risk aversion [adjusted odds ratio (95% CI) = 8.4 (3.1 – 23.1)] after adjusting for relevant covariates. Conclusions Black patients attach greater importance to the risks of toxicity and less importance to the likelihood of benefit than their White counterparts. Effective risk communication and improved understanding of expected benefits may help decrease unwanted variability in healthcare.

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Computations on three isomers of La@C₇₄

Cited by 17 publications

References 49 publications

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Molecular geometries, electronic properties, and vibrational spectroscopic studies of endohedral metallofullerenes TM@C24 and TM@C24H12 (TM = Cr, Mo, and W)

Understanding why rheumatoid arthritis patient treatment preferences differ by race

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Computations on three isomers of La@C74

Cited by 17 publications

References 49 publications

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Molecular geometries, electronic properties, and vibrational spectroscopic studies of endohedral metallofullerenes TM@C24 and TM@C24H12 (TM = Cr, Mo, and W)

Understanding why rheumatoid arthritis patient treatment preferences differ by race

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Computations on three isomers of La@C₇₄