Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies
Abstract I. Introduction 196 II. Theoretical Models 197 A. Hartree‐Fock (HF) Theory 197 B.
Configuration Interaction (CI) 197 C. Perturbation Theory 198 D. Coupled Cluster Theory …
Configuration Interaction (CI) 197 C. Perturbation Theory 198 D. Coupled Cluster Theory …
The preparation and coordination chemistry of phosphorus sulfur donor ligands
JR Dilworth, N Wheatley - Coordination Chemistry Reviews, 2000 - Elsevier
This article describes the synthesis and coordination chemistry of five broad types of ligands
containing both phosphorus and sulfur donor centres, reviewing the literature up to the end …
containing both phosphorus and sulfur donor centres, reviewing the literature up to the end …
Comparison of catalytic activity of graphitic carbon nitrides derived from different precursors for carbon dioxide conversion
The outrageous level of carbon dioxide (CO 2) accumulation in the atmosphere due to
persistent burning of fossil fuels is a serious problem to manhood, and there is upthrust …
persistent burning of fossil fuels is a serious problem to manhood, and there is upthrust …
Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis
BA Shainyan, NN Chipanina, TN Aksamentova… - Tetrahedron, 2010 - Elsevier
The hydrogen bonding in [(1-arylsulfonylamino-2, 2, 2-trichloro) ethyl] biuret 1,[(1-
arylsulfonylamino-2, 2, 2-trichloro) ethyl] oxamide 2, and [(1-arylsulfonylamino-2, 2, 2 …
arylsulfonylamino-2, 2, 2-trichloro) ethyl] oxamide 2, and [(1-arylsulfonylamino-2, 2, 2 …
C− O and C− S bonds: Stability, bond dissociation energies, and resonance stabilization
The structures and energies of the compounds XC (O) OH, XC (S) OH, XC (O) SH, and XC
(S) SH, where X= CH3, NH2, OH, and F, were obtained at the MP2/6-31+ G (2d) theoretical …
(S) SH, where X= CH3, NH2, OH, and F, were obtained at the MP2/6-31+ G (2d) theoretical …
[HTML][HTML] An emerging perspective on sex differences: intersecting S-nitrosothiol and aldehyde signaling in the heart
KM Casin, MJ Kohr - Redox biology, 2020 - Elsevier
Cardiovascular disease is the leading cause of the death for both men and women.
Although baseline heart physiology and the response to disease are known to differ by sex …
Although baseline heart physiology and the response to disease are known to differ by sex …
Chemistry and developments of N-thiocarbonyl carbohydrate derivatives: sugar isothiocyanates, thioamides, thioureas, thiocarbamates, and their conjugates
JMG Fernández, CO Mellet - Advances in carbohydrate chemistry and …, 2000 - Elsevier
Publisher Summary This chapter discusses the chemistry and developments of N-
thiocarbonyl carbohydrate derivatives. In N-thiocarbonyl compounds, conjugation of the π …
thiocarbonyl carbohydrate derivatives. In N-thiocarbonyl compounds, conjugation of the π …
A BH Borenium-Derived Thioxoborane, Its Persulfide, and Their Li+-Induced Reactions with Alkynes and with Carbon Dioxide
C Chen, CG Daniliuc… - Journal of the …, 2020 - ACS Publications
Insertion of sulfur into the B–H bond of the BH borenium salt [IMes (C6F5) BH]+ followed by
deprotonation gave the thioxoborane IMes (C6F5) B═ S. Subsequent treatment with …
deprotonation gave the thioxoborane IMes (C6F5) B═ S. Subsequent treatment with …
Modeling intrinsic basicities and acidities
We illustrate the potential of ab initio and density functional theory (DFT) methods to model
and gain some understanding of the intrinsic reactivity of molecules. We show how the use …
and gain some understanding of the intrinsic reactivity of molecules. We show how the use …
Are the thiouracils sulfur bases in the gas-phase?
The gas-phase proton affinities of 2-and 4-thiouracil and 2, 4-dithiouracil have been
measured by means of Fourier transform ion cyclotron resonance (FTICR) mass …
measured by means of Fourier transform ion cyclotron resonance (FTICR) mass …