The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26928
Abstract: Here, the effect of solvent on the stability of non‐covalent complexes, was studied. These complexes were from previously published S22, S66, and X40 datasets, which include hydrogen‐, halogen‐ and dispersion‐bonded complexes. It was shown that… read more here.
Keywords: solvent; bonded complexes; unusual stability; stability bonded ... See more keywords
Comparison for σ-hole and π-hole tetrel-bonded complexes involving F2CCFTF3 (TC, Si, and Ge): Substitution, hybridization, and solvation effects
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2018.01.003
Abstract: Abstract An ab initio calculation has been performed for the complexes of F2C CFTF3 (T C, Si, and Ge) with three Lewis bases including H2CO, H2O, and NH3. Most complexes are stabilized by tetrel bonds… read more here.
Keywords: bonded complexes; hole; hybridization; hole tetrel ... See more keywords
Structural effect on the formation of hydrogen bonded complexes of benzyl amine and n-propyl amine with aromatic ethers through acoustic and thermodynamic parameters
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131283
Abstract: Abstract The present work deals with experimental determination of acoustical parameters to investigate the influence of structure of amines and ethers on thermodynamic properties of four hydrogen bonded complexes in n-hexane solvent at four different… read more here.
Keywords: amine; formation; amine propyl; hydrogen bonded ... See more keywords
1,2-Dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes
Sign Up to like & getrecommendations! Published in 2021 at "Canadian Journal of Chemistry"
DOI: 10.1139/cjc-2021-0072
Abstract: Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to investigate 1,2-dihydro-1,3,2-diazaborinine:HX complexes for HX = H+, HF, HCl, H2O, HCN, NH3, HCP, and HCCH. Most complexes are stabilized by linear, traditional hydrogen bonds except for… read more here.
Keywords: hydrogen; dihydro diazaborinine; spin; hydrogen bonded ... See more keywords
Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes
Sign Up to like & getrecommendations! Published in 2019 at "Molecules"
DOI: 10.3390/molecules24234399
Abstract: Relativistic effects are found to be important for the estimation of NMR parameters in halogen-bonded complexes, mainly when they involve the heavier elements, iodine and astatine. A detailed study of 60 binary complexes formed between… read more here.
Keywords: bonded complexes; halogen bonded; effects nmr; relativistic effects ... See more keywords
Thermodynamics and Spectroscopy of Halogen- and Hydrogen-Bonded Complexes of Haloforms with Aromatic and Aliphatic Amines
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27186124
Abstract: Similarities and differences of halogen and hydrogen bonding were explored via UV–Vis and 1H NMR measurements, X-ray crystallography and computational analysis of the associations of CHX3 (X=I, Br, Cl) with aromatic (tetramethyl-p-phenylenediamine) and aliphatic (4-diazabicyclo[2,2,2]octane)… read more here.
Keywords: spectroscopy; thermodynamics; hydrogen; bonded complexes ... See more keywords
Direct C2–H alkylation of indoles driven by the photochemical activity of halogen-bonded complexes
Sign Up to like & getrecommendations! Published in 2023 at "Beilstein Journal of Organic Chemistry"
DOI: 10.3762/bjoc.19.42
Abstract: A light-driven metal-free protocol for the synthesis of sulfone-containing indoles under mild conditions is reported. Specifically, the process is driven by the photochemical activity of halogen-bonded complexes formed upon complexation of a sacrificial donor, namely… read more here.
Keywords: photochemical activity; bonded complexes; activity halogen; driven photochemical ... See more keywords