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1.
Hydrogen-Bond Dissociation Energies from the Properties of Isolated Monomers.
J Phys Chem A
; 127(21): 4715-4723, 2023 Jun 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37203459
2.
Nucleophilicity of the boron atom in compounds R-B, (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H): a new look at the inductive effects of the group R.
Phys Chem Chem Phys
; 24(21): 12804-12807, 2022 Jun 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-35593316
3.
Reduced nucleophilicity: an intrinsic property of the Lewis base atom interacting with H in hydrogen-bonds with Lewis acids HX (X = F, Cl, Br, I, CN, CCH, CP).
Phys Chem Chem Phys
; 24(42): 25822-25833, 2022 Nov 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-36281700
4.
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B.
Phys Chem Chem Phys
; 24(11): 6856-6865, 2022 Mar 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-35253037
5.
Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N2) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes.
J Phys Chem A
; 126(16): 2511-2521, 2022 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35426668
6.
A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes BHF, where B = N2, CO, PH3, HCN and NH3.
Phys Chem Chem Phys
; 23(12): 7271-7279, 2021 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33876087
7.
An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3.
Phys Chem Chem Phys
; 22(28): 16421-16430, 2020 Jul 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-32658222
8.
The rotational spectrum of H2Sâ¯HI and an investigation by ab initio calculations of the origins of the observed doubling of rotational transitions in both H2Sâ¯HI and H2Sâ¯F2.
J Chem Phys
; 153(20): 204301, 2020 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33261470
9.
Systematic behaviour of electron redistribution on formation of halogen-bonded complexes BXY, as determined via XY halogen nuclear quadrupole coupling constants.
Phys Chem Chem Phys
; 21(31): 16914-16922, 2019 Aug 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-31328751
10.
A chalcogen-bonded complex H3Nâ¯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy.
J Chem Phys
; 150(8): 084307, 2019 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30823758
11.
Isolation of a Halogen-Bonded Complex Formed between Methane and Chlorine Monofluoride and Characterisation by Rotational Spectroscopy and Ab Initio Calculations.
Molecules
; 24(23)2019 Nov 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-31766716
12.
What's in a name? 'Coinage-metal' non-covalent bonds and their definition.
Phys Chem Chem Phys
; 20(29): 19332-19338, 2018 Jul 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-29993059
13.
An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations.
Molecules
; 23(9)2018 Sep 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-30181450
14.
Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions.
Phys Chem Chem Phys
; 19(23): 14884-14896, 2017 Jun 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-28561824
15.
Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea.
Phys Chem Chem Phys
; 19(36): 25080-25085, 2017 Sep 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-28880033
16.
Molecular geometries and other properties of H2Oâ¯AgI and H3Nâ¯AgI as characterised by rotational spectroscopy and ab initio calculations.
J Chem Phys
; 147(23): 234308, 2017 Dec 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-29272951
17.
Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes Bâ¯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds.
Molecules
; 22(10)2017 Oct 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-29065546
18.
Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations.
Chemphyschem
; 17(8): 1154-8, 2016 Apr 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-26812549
19.
H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.
Phys Chem Chem Phys
; 18(28): 18971-7, 2016 Jul 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-27354204
20.
Gas phase complexes of H3NCuF and H3NCuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OCCuX and H3NCuX.
Phys Chem Chem Phys
; 18(19): 13638-45, 2016 05 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-27139221