Characterization of N⋯O non-covalent interactions involving σ-holes: “electrostatics” or “dispersion”
نویسندگان
چکیده
منابع مشابه
Characterization of NO non-covalent interactions involving σ-holes: "electrostatics" or "dispersion".
In this article, the existence of NO noncovalent interactions was explored in per-halo substituted ammonia-water complexes. Optimized geometry at the MP2/aug-cc-pVTZ level shows that the NO distance in all complexes is less than the sum of the vdW radii of N and O. The strength of these contacts was directly dependent on the extent of chlorine substitution on N or O atoms. Also, the level of th...
متن کاملPerformance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions
The accuracy of non-local van der Waals density functional [1] is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database. Five (hybrid)GGA functionals are augmented by the non-local (NL) part of the VV10 functional. The widely used atom-pair wise dispersion correction DFT-D3 [2] is considered for comparison. The addition of the NL dispersion energy definit...
متن کاملNon-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach
Capecitabine, a fluoropyrimidine prodrug, has been a frequently chosen ligand for the last one and half decades to inhibit thymidylate synthase (TYMS) for treatment of colorectal cancer. TYMS is a key enzyme for de novo synthesis of deoxythymidine monophosphate and subsequent synthesis of DNA. Recent years have also seen the trait of modifying ligands using halogens and trifluoromethyl (-CF3) g...
متن کاملMolecular balances for quantifying non-covalent interactions.
Molecular interactions underlie the whole of chemistry and biology. This tutorial review illustrates the use of rotameric folding molecules, topoisomers, atropoisomers, and tautomers as molecular balances for quantifying non-covalent interactions. This intramolecular approach enables a wide variety of interactions to be examined with a degree of geometric control that is difficult to achieve in...
متن کاملNon-covalent interactions between proteins and polysaccharides.
Foods with novel or improved properties can be created by utilizing non-covalent interactions between proteins and polysaccharides. In solution, either attractive or repulsive interactions between proteins and polysaccharides can be used to create microstructures that give foods novel textural and sensory properties. At interfaces, attractive electrostatic interactions can be used to create foo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2016
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c6cp05899j