/pdf/polyoxometalates-in-medicine-3giyx6h3ls.pdf

Polyoxometalates in Medicine

Department of Natural Products for Chemical Genetic Research, Key Laboratory of Brain Functional Genomics, Ministry of Education & Shanghai Key Laboratory of Brain Functional Genomics (MOE & SBFG), East China Normal University, Shanghai, 200062, China and Department of Pharmacognosy and National Center for Natural Products Research (NCNPR), School of Pharmacy, The University of Mississippi, Oxford, Mississippi 38677

Lamellarins and related pyrrole-derived alkaloids from marine organisms.

Update 1 of: Electrophilicity Index

The bonding in molecules is most often described using the classical chemical ideas of covalency (bond multiplicity) and ionicity (atomic charges). The Mayer bond order is a natural extension of the Wiberg bond order, which has proved extremely useful in bonding analysis using semi-empirical computational methods, and the Mulliken population analysis to ab initio theories. The usefulness of the Mayer bond order has been tested in a number of inorganic molecules including sulfur–nitrogen rings, halogen–oxide molecules and transition metal dichloride molecules. The basis set dependence of the Mayer bond order is tested through the case studies presented. It is shown that the bond order can be fully or partially decomposed into the contributions from symmetry types for many interactions of interest to the inorganic chemist. The power of this approach is shown by examining the bonding in a variety of systems and is illustrated by detailed studies of the role of the ring size and electron count on the bonding in S–N rings, the role of hypervalency in the relative stabilities of mixed hydrogen and halogen peroxide isomers and the importance of s–d hybridization in the 3d transition metal dichloride molecules.

The Mayer bond order as a tool in inorganic chemistry

The solvation structure of the lithium ion in room-temperature ionic liquids 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide (EMI(+)TFSI(-)) and N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl) imide (BMP(+0TFSI(-)) has been studied by Raman spectroscopy and DFT calculations. Raman spectra of EMI(+)TFSI(-) and BMP(+)TFSI(-) containing Li(+)TFSI(-) over the range 0.144-0.589 and 0.076-0.633 mol dm(-3), respectively, were measured at 298 K. A strong 744 cm-1 band of the free TFSI(-) ion in the bulk weakens with increasing concentration of the lithium ion, and it revealed by analyzing the intensity decrease that the two TFSI(-) ions bind to the metal ion. The lithium ion may be four-coordinated through the O atoms of two bidentate TFSI(-) ions. It has been established in our previous work that the TFSI(-) ion involves two conformers of C(1) (cis) and C(2) (trans) symmetries in equilibrium, and the dipole moment of the C(1) conformer is significantly larger than that of the C(2) conformer. On the basis of these facts, the geometries and SCF energies of possible solvate ion clusters [Li(C(1)-TFSI(-))(2)](-), [Li(C(1)-TFSI(-))(C(2)-TFSI(-))](-), and [Li(C(2)-TFSI(-))(2)](-) were examined using the theoretical DFT calculations. It is concluded that the C(1) conformer is more preferred to the C(2) conformer in the vicinity of the lithium ion.

Lithium Ion Solvation in Room-Temperature Ionic Liquids Involving Bis(trifluoromethanesulfonyl) Imide Anion Studied by Raman Spectroscopy and DFT Calculations

AMI semiempirical molecular orbital calculations were carried out on lapachol and several derivatives of 1,4-naphthoquinone in order to investigate possible relationships between electronic structural parameters and activity against carcinosarcoma Walker 256 (W256). It was found that, among the calculated electronic indices, that the HOMO (highest occupied molecular orbital) coefficients for carbon atoms of the side-chain double bond have a significant influence in the activity, while the LUMO (lowest unoccupied molecular orbitals) apparently have no importance. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a clear separation of the active compounds from the inactive ones. The activity against W256 probably involves a mechanism wherein the quinone acts as a reducing agent through the participation of the π-electrons of the side-chain double bond. A classification study with respect to structure-activity using KNN (K-nearest neighbors) and SIMCA (soft independent modeling of class analogy), two established chemometric methods of pattern recognition, have been used to predict activity for a series of lapachol derivatives.

A Structure-Activity Relationship Study of Lapachol and Some Derivatives of 1,4-Naphthoquinones Against Carcinosarcoma Walker 256

Crystal and molecular structure of [n-Bu4N+][S3N3-] and the vibrational assignments and electronic structure of the planar six-membered ring of the trisulfur trinitride anion

Synthesis and crystal and molecular structure of [(Ph3P)2N+][S4N-] and the electronic structure of the planar acyclic anion, S4N-

Crystal, molecular, and electronic structure of tetrasulfur dinitride, S4N2

Synthesis and structure of salts of the bicyclic sulfur-nitrogen cation S4N5+ and a comparison of the electronic structures of the tetrasulfur pentanitride(1+) and -(1-) ions

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Milan Trsic

Author Tools

Chat about Author