Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism, optical rotation, and optical rotatory dispersion are reviewed. Emphasis is put on publications from 2005 to 2010, but much of the older literature is also cited and discussed. The determination of the absolute configuration of chiral molecules by combined measurements and computations is an important application of TDDFT chiroptical methods and discussed in some detail. Raman optical activity (ROA) spectra are obtained from normal-mode derivatives of the optical rotation tensor and other linear response tensors. A few selected (ROA) benchmarks are reviewed.

International audienceEnantiopure metallahelicenes have been prepared by cyclometalation of 2-pyridyl-substituted benzophenanthrenes followed by resolution using chiral HPLC. They are red phosphors at room temperature and their chiroptical properties can be modulated by oxidation of the metal center to the oxidation state IV

This study is a standardized incidence ratio (SIR) analysis of cancer incidence of licensed pesticide applicators in Florida, compared with that of Florida's general population. Through extensive data linkages, 33,658 applicators were assembled who had 1266 incident cancers and 279,397 person-years from January 1, 1975, to December 31, 1993. Disease risk from ethanol and tobacco use were significantly decreased. Among males, prostate cancer (SIR = 1.91; 95% confidence interval [CI], 1.72-2.13) and testicular cancer (SIR = 2.48; 95% CI, 1.57-3.72) were significantly elevated. No confirmed cases of soft tissue sarcoma (STS) were found, and the incidence of non-Hodgkin's lymphoma was not increased. There were few female applicators; nevertheless, cervical cancer incidence (SIR = 3.69; 95% CI, 1.84-6.61) was significantly increased, while the incidence of breast cancer was significantly decreased. Cancers that have been associated with estrogen disrupters were found in male, but not female, pesticide applicators. The lack of soft tissue sarcoma is at odds with prior literature associated with the use of phenoxy herbicides.

Objectives: To assess the relationship between socioeconomic status (SES) and late stage breast cancer using the cluster detection software SaTScan and U.S. census -derived areabased socioeconomic measures. Materials and Methods: Florida's 18,683 women diagnosed with late stage breast cancer (regional or distant stage) between 1998 and 2002 as identified by Florida's population -based, statewide, incidence registry were analyzed by SaTScan to identify areas of higher-than-expected incidence. The relationship between SES and late stage breast cancer was assessed at the neighborhood (block group) level by combining the SaTScan results with area-based SES data. Results: SaTScan identified 767 of Florida's 9,112 block groups that had higher-than-expected incidence of late stage breast cancer. After controlling for patient level insurance status, county level mammography prevalence, and urban/rural residence in the logistic regression model, women living in neighborhoods of severe and near poverty were respectively 3.0 and 1.6 times more likely to live in areas of higher-than-expected incidence of late stage breast cancer when compared with women living in nonpoverty. Additionally, areas in the lowest quartile of mammography usage were almost seven times more likely to have higher-than-expected incidence than areas in the higher quartiles. Conclusions: In addition to confirming the importance of mammography, results from the present study suggest that ''where'' you live plays an important role in defining the risk of presenting with late stage breast cancer. Additional research is urgently needed to understand this risk and to leverage the strengths and resources present in all communities to lower the late stage breast cancer burden. (Cancer Epidemiol Biomarkers Prev 2007;16(4):756 -62)