Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT.

A DFT/TDDFT model was developed to predict the chemical properties for three colored to nearly transmissive electrochromic polymers synthesized by the John Reynolds's group. Using a functional-basis set pairing of mPW1PBE/cc-PVDZ along with the conductor polarizable calculation model (CPCM), simulated neutral spectra showed a strong correlation to the experimental UV-Vis data where the largest absolute peak maximum difference was 14 nm. Frontier molecular orbitals, electronic transitions, and ground-state geometries of these systems were evaluated to provide further information about the oxidative process the polymers undergo. Here we report the first colorimetric model using this level of theory.

Developmental and neurologic sequelae of neonatal hyperviscosity syndrome.

One hundred eleven consecutive infants with neonatal hyperviscosity were identified by screening all newborns for polycythemia in an 18-month period. These polycythemic infants were matched with non-polycythemic newborns for birth weight, gestational age, Apgar scores, and sex. Maternal, intrapartum, and neonatal data were analyzed for associated morbidity. Maternal preeclampsia was more common among the hyperviscous patients than among control subjects. Hypoglycemia was also significantly increased among the hyperviscous patients. Follow-up studies at 1 to 3 years of age revealed a significantly higher incidence (38% vs 11%) of motor and neurologic abnormalities in the infants with neonatal hyperviscosity. The data suggested that concurrent hypoglycemia increased the risk of a poor outcome in hyperviscous infants inasmuch as 55% of infants with both characteristics were abnormal at follow-up. This, however, was not significantly different from the outcome of infants with hyperviscosity alone (P greater than .05 but less than .1). Further studies will be needed to confirm or deny this relationship.

Thick blood syndrome.

Twenty cases of hyperviscosity were studied prospectively to determine the presence and incidence of radiological findings and whether or not exchange transfusion had an appreciable effect on these findings. Serial chest radiographs revealed increased pulmonary vascularity, hyperaeration, and mild, bilateral alveolar infiltrates (perihilar and/or lower lobe). Ten patients were treated with partial plasma exchange transfusions which resulted in improvement of radiological findings. Hyperviscosity is more common than previously recognized. This entity may have profound significance as a potentially treatable cause of central nervous system damage in the neonate.