Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

The topology of the molecular electron density of benzene dithiol gold cluster complex Au₄−S−C₆H₄−S′−Au′₄ changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating that there is a favorable interaction between these atoms at the relativistic level. This is consistent with the observation that gold becomes a better electron acceptor when relativistic corrections are applied. In addition to relativistic effects, here, we establish the sensitivity of molecular topology to basis sets and convergence thresholds for geometry optimization.     

A Study of Highly Qualified Science Teachers' Career Trajectory in the Deep,Rural South: Examining a Link Between Deprofessionalization and Teacher Dissatisfaction

Science teacher retention, attrition, and migration continue to perplex educational scholars, political entities, as well as the general public. This study utilized an interpretive methodological design to generate assertions regarding career choice made by highly qualified science teachers in the deep, rural South through analysis of documents, interviews, focus groups, and observation. Generally considered “difficult to staff” because of location, socioeconomics, and demographics, Wilson County High School is an exemplar in science teacher retention and student achievement. Findings presented include how the science department at Wilson County improved student learning outcomes as well as the reasons why two of the highly qualified science teachers at this school were considering leaving the profession they love.     

Toward deformation densities for intramolecular interactions without radical reference states using the fragment,atom, localized,delocalized, and interatomic (FALDI) charge density decomposition scheme

A novel approach for calculating deformation densities is presented, which enables to calculate the deformation density resulting from a change between two chemical states, typically conformers, without the need for radical fragments. The Fragment, Atom, Localized, Delocalized, and Interatomic (FALDI) charge density decomposition scheme is introduced, which is applicable to static electron densities (FALDI‐ED), conformational deformation densities (FALDI‐DD) as well as orthodox fragment‐based deformation densities. The formation of an intramolecular NH⋅⋅⋅N interaction in protonated ethylene diamine is used as a case study where the FALDI‐based conformational deformation densities (with atomic or fragment resolution) are compared with an orthodox EDA‐based approach. Atomic and fragment deformation densities revealed in real‐space details that (i) pointed at the origin of density changes associated with the intramolecular H‐bond formation and (ii) fully support the IUPAC H‐bond representation. The FALDI scheme is equally applicable to intra‐ and intermolecular interactions. © 2017 Wiley Periodicals, Inc.     

基于马尔可夫决策过程的医疗检查预约优化模型

医技部门的医疗检查如电子计算机断层扫描（CT）、核磁共振成像设备（MRI）、X射线（X－rays）常常有如下三种病人类型：门诊病人、住院病人和急诊病人。针对不同病人类型的需求特点，运用马尔可夫决策过程原理和动态规划方法，建立了医疗检查设备的预约优化模型，并证明了模型的最优性质，得出了不同病人类型的最优预约策略。数值算例的结果表明：本文的预约策略不仅易于实施，而且，通过该模型获得的最大收益比按传统先来先预约的模式所获得的收益要大。     

A Journey from Thermally Tunable Synthesis to Spectroscopy of Phenylmethanimine in Gas Phase and Solution

Phenylmethanimine is an aromatic imine with a twofold relevance in chemistry: organic synthesis and astrochemistry. To tackle both aspects, a multidisciplinary strategy has been exploited and a new, easily accessible synthetic approach to generate stable imine-intermediates in the gas phase and in solution has been introduced. The combination of this formation pathway, based on the thermal decomposition of hydrobenzamide, with a state-of-the-art computational characterization of phenylmethanimine laid the foundation for its first laboratory observation by means of rotational electric resonance spectroscopy. Both E and Z isomers have been accurately characterized, thus providing a reliable basis to guide future astronomical observations. A further characterization has been carried out by nuclear magnetic resonance spectroscopy, showing the feasibility of this synthetic approach in solution. The temperature dependence as well as possible mechanisms of the thermolysis process have been examined.     

Simple route to new oxadiazaboroles and oxadiazoles via amidoximes

Abstract

The novel push–pull alkene, the 2-(nitro-nitrosomethylene)-pyrrolidine with numerous aliphatic or aromatic amines as nucleophiles afforded amidoximes. Various substituted oxadiazaborole and oxadiazole derivatives were prepared starting from these amidoximes, widening the synthetic applicability of the push–pull alkenes. Acylation of the amidoximes was also examined. The mechanism of the amidoxime formation was investigated by computational methods.