Open Access. Powered by Scholars. Published by Universities.®
- Institution
Articles 1 - 3 of 3
Full-Text Articles in Chemistry
Comparison Of Ch∙∙O, Sh∙∙O, Chalcogen, And Tetrel Bonds Formed By Neutral And Cationic Sulfur-Containing Compounds, Steve Scheiner
Comparison Of Ch∙∙O, Sh∙∙O, Chalcogen, And Tetrel Bonds Formed By Neutral And Cationic Sulfur-Containing Compounds, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The ability of neutral and charged S-compounds to form different sorts of noncovalent bonds is examined by ab initio calculations. Neutrals are represented by CH3SH and fluoro substituted FSCH3; cations are (CH3)3S+, CH3SH2+, and FHSCH3+. Each is paired with N-methylacetamide (NMA) whose O atom serves as common electron donor. Charged species engage in much stronger noncovalent bonds than do the neutral molecules, by as much as an order of magnitude. The strongest noncovalent bond for any system is a O∙∙SF chalcogen bond wherein the O lies directly opposite a S-F covalent bond, amounting to as much as 39 kcal/mol. Second …
The Intersection Of Nuclear Magnetic Resonance And Quantum Chemistry, Yali Wang
The Intersection Of Nuclear Magnetic Resonance And Quantum Chemistry, Yali Wang
Department of Chemistry: Dissertations, Theses, and Student Research
Nuclear Magnetic resonance and quantum chemistry have been recognized to be strong tools for probing the structure and dynamics of molecules to further solve chemistry and biological problems. Chemical shift measured by NMR experiment and chemical shielding, molecular energy and molecular structure calculated by quantum chemistry provide extensive information.
Exact analytic gradients, are obtained for cavitation, dispersion and repulsion energies and time-dependent density functional theory for the continuum solvation model, which could be used to probe the structure, dynamics and properties of molecules. Copper in CuA azurin is recognized to be coordinated by a structure water molecule by comparing …
Mass Loss And Chemical Structures Of Wheat And Maize Straws In Response To Ultravoilet-B Radiation And Soil Contact, Guixiang Zhou, Jiabao Zhang, Jingdong Mao, Congzhi Zhang, Lin Chen, Xiuli Xin, Bingzi Zhao
Mass Loss And Chemical Structures Of Wheat And Maize Straws In Response To Ultravoilet-B Radiation And Soil Contact, Guixiang Zhou, Jiabao Zhang, Jingdong Mao, Congzhi Zhang, Lin Chen, Xiuli Xin, Bingzi Zhao
Chemistry & Biochemistry Faculty Publications
The role of photodegradation, an abiotic process, has been largely overlooked during straw decomposition in mesic ecosystems. We investigated the mass loss and chemical structures of straw decomposition in response to elevated UV-B radiation with or without soil contact over a 12-month litterbag experiment. Wheat and maize straw samples with and without soil contact were exposed to three radiation levels: a no-sunlight control, ambient solar UV-B, and artificially elevated UV-B radiation. A block control with soil contact was not included. Compared with the no-sunlight control, UV-B radiation increased the mass loss by 14-19% and the ambient radiation by 9-16% for …