Experimental and Theoretical Characterization of H<sub>2</sub>OOO<sup>+</sup>

Zhou, Mingfei; Zeng, A.; Wang, Yun; Kong, Qingyu; Wang, Zhixiang; Schleyer, Paul V. R.

doi:10.1021/ja037125z

Cited by 25 publications

(18 citation statements)

References 28 publications

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“…(7), Table 6). [21] ð7Þ Among the ligands that were surveyed, only Py-boxbased compounds were effective; a range of phosphines, as well as an N-heterocyclic carbene, failed to generate any product. The s-butyl-substituted Py-box provided a higher yield than Py-box ligands bearing larger (e.g., t-Bu) or smaller (e.g., i-Pr) groups.…”

Section: Couplings Of Secondary Alkyl Halidesmentioning

confidence: 99%

Nickel‐Catalyzed Cross‐Couplings of Unactivated Alkyl Halides and Pseudohalides with Organometallic Compounds

2004

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Section: Couplings Of Secondary Alkyl Halidesmentioning

confidence: 99%

Nickel‐Catalyzed Cross‐Couplings of Unactivated Alkyl Halides and Pseudohalides with Organometallic Compounds

2004

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“…photoluminescence from UV to red. [3] To shed light on the discrepancies between different experiments, first principles calculations have illustrated the important role of surface chemistry [4,5,6,7,8,9,10] and structure [11,12,13,14,15] on the optical properties of Si QDs. From this body of work, it is now clear that the optical properties of Si QDs are not determined by size alone.…”

Section: Introductionmentioning

confidence: 99%

Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis

et al. 2004

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We investigate the impact of water on the optical absorption of prototypical silicon clusters. Our clusters contain 5 silicon atoms, tetrahedrally coordinated and passivated with either hydrogen or oxygen. We approach this complex problem by assessing the contributions of three factors: chemical reactivity, thermal equilibration, and dielectric screening. We find that the silanone (Si=O) functional group is not chemically stable in the presence of water and exclude this as a source of significant red shift in absorption in aqueous environments. We perform first principles molecular dynamics simulations of the solvation of a chemically stable, oxygenated silicon cluster with explicit water molecules at 300 K. We find a systematic 0.7 eV red shift in the absorption gap of this cluster, which we attribute to thermally induced fluctuations in the molecular structure. Surprisingly, we find no observable screening impact of the solvent, in contrast with consistent blue shifts observed for similarly sized organic molecules in polar solvents. The predicted red shift is expected to be significantly smaller for larger Si quantum dots produced experimentally, guaranteeing that their vacuum optical properties are preserved even in aqueous environments.

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“…For Group 16 elements, the intensely studied radical cations of type I 4 are a good illustration of compounds that feature a two‐center, three‐electron bond, in which two electrons occupy a σ bonding orbital, and one electron occupies a σ* antibonding orbital (Scheme ). Three‐center, one‐electron bonds have also been evoked to rationalize the formation of radical cation II ;5 in this case, the singly occupied π* orbital of ${{\rm O}{{+\hfill \atop 2\hfill}}}$ interacts with an electron lone‐pair orbital on water.…”

Section: Methodsmentioning

confidence: 99%

OP03.02: Long‐term follow‐up of children with prenatally diagnosed agenesis of corpus callosum (ACC)

Stupin

Blasi

Fuchs

et al. 2008

Ultrasound in Obstet & Gyne

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Oral poster abstractsto four different reference range, for all head circumferences. Based on the reference chart that best fitted our practice during the study period, we identified all cases with HC below the 5 th centile (Z score < 1.645). Outcomes were collected and analyzed according to HC Z scores at US examination. Results: 33 720 patients underwent ultrasound examinations during the study period and were included in the study. Based on the most appropriate reference range, 1102 foetuses (3.3%) had a HC under the 5 th percentile and were selected. Using that reference charts, HC Z scores of the selected fetuses ranged from −4 to −1.645. Outcomes varied according to the degree of HC smallness. Neurological abnormalities were more frequent when Z scores were below −3, whereas normal outcome or isolated growth restrictions were more frequent when Z scores were between −1.645 and −2. Conclusions: Outcome is highly different according to the degree of HC smallness. The use of Z scores may help in predicting the outcome of those fetuses with antenatally diagnosed HC below the 5 th centile. OP03.02Long-term follow-up of children with prenatally diagnosed agenesis of corpus callosum (ACC) Objectives:The complete or partial absence of the corpus callosum has an incidence of 0.3% to 0.7% in the general population. There are both a wide variation in outcome between completely asymptomatic appearance and severe neurologic problems and a lack of clinical data to counsel concerned couples. Aim was to study the outcome and follow-up of pregnancies with prenatally diagnosed ACC. Methods: Maternal, neonatal, and pediatric records of prenatally diagnosed central nervous system (CNS) malformation/ACC in a tertiary referral center were reviewed over a 13-year period (1995)(1996)(1997)(1998)(1999)(2000)(2001)(2002)(2003)(2004)(2005)(2006)(2007). Prenatal findings were compared with postnatal diagnosis, made either at autopsy, or a combination of postnatal imaging (sonography/MRI) and clinical follow-up. Information on current outcome was assessed by scored neurological examination. Results: 24 fetuses (10%) out of 241 diagnosed with a CNS malformation had an ACC. Complete ACC occurred in 18/24 (75%). A total of 46% (11/24) were isolated lesions. Associated anomalies include microcephaly, heterotopia, spina bifida, and Dandy-Walker complex. A total of 21% (all associated with other structural/chromosomal abnormalities) were terminated. 79% of pregnancies (19/24) resulted in live births. Follow-up was available in 17 children. Psychomotor development was normal or slightly/moderately disabled for 80% (8/10) of children with isolated lesions. 5 out of 7 children with associated malformations are severely disabled/retarded and suffer from developmental delay, seizures, or cerebral palsy. These findings are nonrelated to complete or partial ACC. Conclusions:The prognosis depends on the associated malformations. The best prognosis occurs if ACC is isolated, although significant neurodevelopmental delay develops also in a consisten...

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Experimental and Theoretical Characterization of H₂OOO⁺

Cited by 25 publications

References 28 publications

Nickel‐Catalyzed Cross‐Couplings of Unactivated Alkyl Halides and Pseudohalides with Organometallic Compounds

Nickel‐Catalyzed Cross‐Couplings of Unactivated Alkyl Halides and Pseudohalides with Organometallic Compounds

Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis

OP03.02: Long‐term follow‐up of children with prenatally diagnosed agenesis of corpus callosum (ACC)

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Experimental and Theoretical Characterization of H2OOO+

Cited by 25 publications

References 28 publications

Nickel‐Catalyzed Cross‐Couplings of Unactivated Alkyl Halides and Pseudohalides with Organometallic Compounds

Nickel‐Catalyzed Cross‐Couplings of Unactivated Alkyl Halides and Pseudohalides with Organometallic Compounds

Optical Properties of Silicon Clusters in the Presence of Water: A First Principles Theoretical Analysis

OP03.02: Long‐term follow‐up of children with prenatally diagnosed agenesis of corpus callosum (ACC)

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Experimental and Theoretical Characterization of H₂OOO⁺