The vibrational frequencies, normal mode assignments and the internal-rotation and inversion potential energy surfaces of methylarsine and methylstibine are reported. The potential energy distribution (PED) for each frequency is found using Kim's Correspondence Rules of unified group theory and the program MOLVIB. The predominant motion of each PED is used to name the corresponding vibrational frequency. We also report the infrared spectra prediction of deuterated isotopomers. Our predicted infrared spectra show good agreement with experiment. In the potential energy surfaces of both molecules, there are three minimum energy states; and three first-order internal-rotation, six first-order inversion, and six second-order inversion transition-states. Calculations are performed at the HF, DFT/B3LYP, and MP2 levels of theory using GAUSSIAN 03 quantum chemistry code. The 6-311G** basis set is used for methylarsine and the CEP-121G basis set is used for methylstibine.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.saa.2009.03.010 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Continuous Polarizability-Based Separation of Lithium Iron Phosphate and Graphite Using a Dielectrophoretic Particle Separator.
Langmuir
January 2025
College of Chemistry and Chemical Engineering, Qingdao University, Qingdao 266071, China.
The recovery of valuable materials from spent lithium-ion batteries (LIBs) has experienced increasing demand in recent years. Current recycling technologies are typically energy-intensive and are often plagued by high operation costs, low processing efficiency, and environmental pollution concerns. In this study, an efficient and environmentally friendly dielectrophoresis (DEP)-based approach is proposed to separate the main components of "black mass" mixtures from LIBs, specifically lithium iron phosphate (LFP) and graphite, based on their polarizability differences.
View Article and Find Full Text PDFElectronic confinement induced quantum dot behavior in magic-angle twisted bilayer graphene.
Nanoscale
January 2025
Transport at Nanoscale Interfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland.
Magic-angle twisted bilayer graphene (TBLG) has emerged as a versatile platform to explore correlated electron phases driven primarily by low-energy flat bands in moiré superlattices. While techniques for controlling the twist angle between graphene layers have spurred rapid experimental progress, understanding the effects of doping inhomogeneity on electronic transport in correlated electron systems remains challenging. In this work, we investigate the interplay of confinement and doping inhomogeneity on the electrical transport properties of TBLG by leveraging device dimensions and twist angles.
View Article and Find Full Text PDFBis-Naphthylacrylonitrile-Based Supramolecular Artificial Light-Harvesting System for White Light Emission.
Macromol Rapid Commun
January 2025
School of Chemistry and Chemical Engineering, Nantong University, Nantong, 226019, China.
A novel aggregation-induced emission (AIE)-based artificial light-harvesting system (LHS) is successfully assembled via the host-guest interaction of bis-naphthylacrylonitrile derivative (BND), water-soluble pillar[5]arene (WP5), and sulforhodamine 101 (SR101). After host-guest assembly, the formed WP5⊃BND complexes spontaneously self-aggregated into WP5⊃BND nanoparticles (donors) and SR101 (acceptors) is introduced into WP5⊃BND to fabricate WP5⊃BND-SR101 LHS. Through the investigation of energy transfer between donors and acceptors, the artificial light-harvesting processes are certified in WP5⊃BND-SR101 LHS and the absolute fluorescence quantum yields (Φ) are significantly improved from 8.
View Article and Find Full Text PDF3D Printing of a Self-Healing, Bioactive, and Dual-Cross-Linked Polysaccharide-Based Composite Hydrogel as a Scaffold for Bone Tissue Engineering.
ACS Appl Bio Mater
January 2025
Advanced Magnetic Materials Research Center, School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, North Kargar Street, Tehran 11155-4563, Iran.
Although 3D printing is becoming a dominant technique for scaffold preparation in bone tissue engineering (TE), developing hydrogel-based ink compositions with bioactive and self-healing properties remains a challenge. This research focuses on developing a bone scaffold based on a composite hydrogel, which maintains its self-healing properties after incorporating bioactive glass and is 3D-printable. The plain hydrogel ink was synthesized using natural polymers of 1 wt % N-carboxyethyl chitosan, 2 wt % hyaluronic acid aldehyde, 0.
View Article and Find Full Text PDFInvestigation of Anti-Apoptotic Effects and Mechanisms of Astragaloside IV in a Rat Model of Cerebral Ischemia-Reperfusion Injury.
CNS Neurosci Ther
January 2025
Qingshan Lake Science and Technology Innovation Center, Hangzhou Medical College, Hangzhou, China.
Background: Ischemic stroke is a prevalent and life-threatening cerebrovascular disease that is challenging to treat and associated with a poor prognosis. Astragaloside IV (AS-IV), a primary bioactive component of Astragali radix, has demonstrated neuroprotective benefits in previous studies. This study aimed to explore the mechanisms through which AS-IV may treat cerebral ischemia-reperfusion injury (CIRI).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!