ABSTRACT:The structure of aniline was studied by semiempirical, ab initio, and density functional methods. Complete geometry optimization of the minimum energy structure and of the transition states for internal rotation and inversion of the amino group was carried out using several levels. The performance of the different methods in calculating and describing the vibrational frequencies of aniline was determined. The normal modes were characterized by the magnitudes and direction of the displacement vectors. Three procedures were used to obtain the scaled frequencies, two of them new, using specific scale factors and scaling equations from the benzene molecule. The errors obtained were compared with those calculated through other standard procedures. A reassignment of several bands was made. A comparison of the cost-effective method and procedure of scaling was carried out.

Autism spectrum disorder (ASD) is a prevalent and extremely heterogeneous neurodevelopmental disorder (NDD) with a strong genetic component. In recent years, the clinical relevance of de novo mutations to the aetiology of ASD has been demonstrated. Current guidelines recommend chromosomal microarray (CMA) and a FMR1 testing as first-tier tests, but there is increasing evidence that support the use of NGS for the diagnosis of NDDs. Specifically in ASD, it has not been extensively evaluated and, thus, we performed and compared the clinical utility of CMA, FMR1 testing, and/or whole exome sequencing (WES) in a cohort of 343 ASD patients. We achieved a global diagnostic rate of 12.8% (44/343), the majority of them being characterised by WES (33/44; 75%) compared to CMA (9/44; 20.4%) or FMR1 testing (2/44; 4.5%). Taking into account the age at which genetic testing was carried out, we identified a causal genetic alteration in 22.5% (37/164) of patients over 5 years old, but only in 3.9% (7/179) of patients under this age. Our data evidence the higher diagnostic power of WES compared to CMA in the study of ASD and support the implementation of WES as a first-tier test for the genetic diagnosis of this disorder, when there is no suspicion of fragile X syndrome.

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To this day, merely 8% of all estimated fungi species are documented and, in certain regions, its biodiversity is practically unknown. Inside the Fungi Kingdom, macrofungi and lichens assume a critical part in the ecosystem functionality and have a historical connection to mankind's social, clinical and nutritious uses. Despite their importance, the diversity of these groups has been widely overlooked in the sub-Antarctic Region of Chile, a crucial area in the study of climate change due to its extraordinary biodiversity and its proximity to Antarctica. Few studies regarding both groups have been conducted in this sub-Antarctic Region and the data are still scarce and inaccessible, as these are only published in specialised journals, unreachable to local communities. This publication presents a records compilation available in previous published scientific and technical reports on macrofungi and lichen diversity. In total, 1263 occurrence records of 618 species (341 records of 251 macrofungi species and 922 records of 367 lichen species) were digitised and integrated into the regional platform Biodiversity Information System for Aysén (SIB-Aysén) and into GBIF. Here, we provide the fullest dataset on one of the most diverse group of living beings in one of the the least-known world regions.