Intramolecular london dispersion interaction effects on gas-phase and solid-state structures of diamondoid dimers
The covalent diamantyl (C28H38) and oxadiamantyl (C26H34O2) dimers are stabilized by
London dispersion attractions between the dimer moieties. Their solid-state and gas-phase …
London dispersion attractions between the dimer moieties. Their solid-state and gas-phase …
Regularized weighted sine least-squares spectral analysis for gas electron diffraction data
DS Tikhonov - The Journal of Chemical Physics, 2023 - pubs.aip.org
Here, we present a new approach for obtaining radial distribution functions (RDF) from the
electron diffraction data using a regularized weighted sine least-squares spectral analysis. It …
electron diffraction data using a regularized weighted sine least-squares spectral analysis. It …
Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide
IN Kolesnikova, NA Chegodaev, PY Sharanov… - Chemical Physics …, 2022 - Elsevier
Conformational composition and molecule structure of gaseous picolinic acid hydrazide
(picolinohydrazide) have been investigated for the first time by means of joint application of …
(picolinohydrazide) have been investigated for the first time by means of joint application of …
Inverse Problems in Pump–Probe Spectroscopy
Ultrafast pump–probe spectroscopic studies allow for deep insights into the mechanisms
and timescales of photophysical and photochemical processes. Extracting valuable …
and timescales of photophysical and photochemical processes. Extracting valuable …
Icosahedral carbaboranes with peripheral hydrogen–chalcogenide groups: Structures from gas electron diffraction and chemical shielding in solution
T Baše, J Holub, J Fanfrlík, D Hnyk… - … A European Journal, 2019 - Wiley Online Library
Abstract Carbaboranes 1, 2‐(EH) 2‐closo‐1, 2‐C2B10H10 (E= S, Se) were prepared, in the
case of E= Se for the first time. Their semi‐experimental equilibrium molecular structures …
case of E= Se for the first time. Their semi‐experimental equilibrium molecular structures …
Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling
DS Tikhonov, YV Vishnevskiy - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
In this work we discuss the generally applicable Wigner sampling and introduce a new,
simplified Wigner sampling method, for computationally effective modeling of molecular …
simplified Wigner sampling method, for computationally effective modeling of molecular …
Inter‐and Intramolecular Aryl–Aryl Interactions in Partially Fluorinated Ethylenedioxy‐bridged Bisarenes
JH Weddeling, YV Vishnevskiy… - … A European Journal, 2020 - Wiley Online Library
Several ethylenedioxy‐bridged bisarenes with a variety of type and number of aryl groups
were synthesized to study non‐covalent dispersion‐driven inter‐and intramolecular aryl …
were synthesized to study non‐covalent dispersion‐driven inter‐and intramolecular aryl …
Structures and internal dynamics of diphenylether and its aggregates with water
We report on a detailed multi-spectroscopic analysis of the structures and internal dynamics
of diphenylether and its aggregates with up to three water molecules by employing …
of diphenylether and its aggregates with up to three water molecules by employing …
Molecular structure of 3, 4-dicyanofuroxan studied by gas electron diffraction. Application of DFT theory and coupled cluster computations
Abstract Equilibrium molecular structure of 3, 4-dicyanofuroxan has been determined for the
first time by means of gas electron diffraction (GED) and quantum chemical (QC) …
first time by means of gas electron diffraction (GED) and quantum chemical (QC) …
Nitroxoline molecule: planar or not? A story of battle between π–π conjugation and interatomic repulsion
The conformational properties of the nitro group in nitroxoline (8-hydroxy-5-nitroquinoline,
NXN) were investigated in the gas phase by means of gas electron diffraction (GED) and …
NXN) were investigated in the gas phase by means of gas electron diffraction (GED) and …