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Irena Majerz - One of the best experts on this subject based on the ideXlab platform.
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Proton-transfer paths in CH⋯O Hydrogen Bonds
RSC Advances, 2012Co-Authors: Irena Majerz, Ivar OlovssonAbstract:Potential energy surfaces for a series of intermolecular CH⋯O Hydrogen Bonds have been calculated in order to determine the Quantum Mechanical Reaction Coordinates (QMRCs). The results have shown that one QMRC curve is common for strong C–H⋯O Hydrogen Bonds, and another for very weak interactions. For intermediate Hydrogen Bonds the shape of the potential energy curve depends on the particular type of the C–H⋯O bond, which is related to the proton donor ability and geometry of the Hydrogen bridge.
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Asymmetric Hydrogen Bonds in centrosymmetric environment: Neutron study of very short Hydrogen Bonds in potassium Hydrogen dichloromaleate
Acta Crystallographica, 2002Co-Authors: I. Olovsson, H. Ptasiewicz-bak, Torbjörn Gustafsson, Irena MajerzAbstract:Asymmetric Hydrogen Bonds in centrosymmetric environment: Neutron study of very short Hydrogen Bonds in potassium Hydrogen dichloromaleate
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Asymmetric Hydrogen Bonds in a centrosymmetric environment. II:Neutron study of the very short Hydrogen Bonds in potassium Hydrogen dichloromaleate at 90 K and 170 K.
Acta Crystallographica, 2002Co-Authors: Ivar Olovsson, H. Ptasiewicz-bak, Torbjörn Gustafsson, Irena MajerzAbstract:Asymmetric Hydrogen Bonds in a centrosymmetric environment. II:Neutron study of the very short Hydrogen Bonds in potassium Hydrogen dichloromaleate at 90 K and 170 K.
Ivar Olovsson - One of the best experts on this subject based on the ideXlab platform.
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Proton-transfer paths in CH⋯O Hydrogen Bonds
RSC Advances, 2012Co-Authors: Irena Majerz, Ivar OlovssonAbstract:Potential energy surfaces for a series of intermolecular CH⋯O Hydrogen Bonds have been calculated in order to determine the Quantum Mechanical Reaction Coordinates (QMRCs). The results have shown that one QMRC curve is common for strong C–H⋯O Hydrogen Bonds, and another for very weak interactions. For intermediate Hydrogen Bonds the shape of the potential energy curve depends on the particular type of the C–H⋯O bond, which is related to the proton donor ability and geometry of the Hydrogen bridge.
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Asymmetric Hydrogen Bonds in a centrosymmetric environment. II:Neutron study of the very short Hydrogen Bonds in potassium Hydrogen dichloromaleate at 90 K and 170 K.
Acta Crystallographica, 2002Co-Authors: Ivar Olovsson, H. Ptasiewicz-bak, Torbjörn Gustafsson, Irena MajerzAbstract:Asymmetric Hydrogen Bonds in a centrosymmetric environment. II:Neutron study of the very short Hydrogen Bonds in potassium Hydrogen dichloromaleate at 90 K and 170 K.
Sławomir J. Grabowski - One of the best experts on this subject based on the ideXlab platform.
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Hydrogen Bonds with BF4− Anion as a Proton Acceptor
Crystals, 2020Co-Authors: Sławomir J. GrabowskiAbstract:The BF4− anion is characterised by weak Lewis base properties; it is usually classified as a “non-coordinating anion”. The searches through the Cambridge Structural Database (CSD) were performed and it was found that the BF4− anion often occurs in crystal structures and it is involved in numerous intermolecular interactions; Hydrogen Bonds are the majority of them. The Hydrogen Bonds involving the BF4− anion as a proton acceptor are closer to linearity with the increase of the strength of interaction that is in line with the tendency known for other Hydrogen Bonds. However, even for short contacts between the proton and the Lewis base centre, slight deviations from linearity occur. The MP2/aug-cc-pVTZ calculations on the BF4−…HCN complex and on the BF4−…(HCN)4 cluster were also carried out to characterise corresponding C-H…F Hydrogen Bonds; such interactions often occur in crystal structures.
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Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics
The journal of physical chemistry. A, 2011Co-Authors: Franck Fuster, Sławomir J. GrabowskiAbstract:B3LYP/aug-cc-pVTZ calculations were performed on the species with intramolecular O–H···O Hydrogen Bonds. The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localization Function (ELF) method were applied to analyze these interactions. Numerous relationships between ELF and QTAIM parameters were found. It is interesting that the CVB index based on the ELF method as well as the total electron energy density at the bond critical point of the proton–acceptor distance (Hbcp) may be treated as universal descriptors of the Hydrogen bond strength, they are also useful to estimate the covalent character of this interaction. There are so-called resonance-assisted Hydrogen Bonds (RAHBs) among the species analyzed here. It was found that there are not any distinct differences between RAHBs and the other intramolecular Hydrogen Bonds.
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Theoretical studies of strong Hydrogen Bonds
Annual Reports Section "C" (Physical Chemistry), 2006Co-Authors: Sławomir J. GrabowskiAbstract:Strong Hydrogen Bonds are analyzed and their specific characteristics are given. These interactions are compared with typical H-Bonds. All analyses included are mainly based on ab initio and DFT calculations but experimental examples of Hydrogen Bonds are also included, particularly those taken from crystal structure determinations. Theoretical techniques usually used to investigate inter- and intramolecular interactions are characterized, among them the decomposition scheme of the interaction energy and the Bader theory (‘atoms in molecules’—AIM). The covalent nature of very strong Hydrogen Bonds is also discussed. Different kinds of strong Hydrogen Bonds are described, including resonance assisted Hydrogen Bonds, charge assisted Hydrogen Bonds, and diHydrogen Bonds. The phenomena of LBHB (low barrier Hydrogen bond) and SSHB (short strong Hydrogen bond) are also explained.
Keith E. Laidig - One of the best experts on this subject based on the ideXlab platform.
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PROTON TRANSFER IN IONIC Hydrogen Bonds
The Journal of Physical Chemistry, 1996Co-Authors: James Alexis Platts, Keith E. LaidigAbstract:Correlated electronic structure calculations, coupled with atoms in molecules analysis, have been employed in a study of proton transfer in ionic Hydrogen Bonds. The isoelectronic series FHF-, H3O2-, H5O2+, and N2H7+ are used as models for such processes. Calculations at the MP2/6-311++G** level on the minimum energy structure and the transition state for proton transfer give an estimate of the barrier to proton transfer. Decomposition of the resulting charge distributions and energetics using Bader's techniques provides a deeper understanding of the electronic factors determining proton transfer barriers. It also indicates a fundamental difference between anionic and cationic Hydrogen Bonds.
Torbjörn Gustafsson - One of the best experts on this subject based on the ideXlab platform.
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Asymmetric Hydrogen Bonds in centrosymmetric environment: Neutron study of very short Hydrogen Bonds in potassium Hydrogen dichloromaleate
Acta Crystallographica, 2002Co-Authors: I. Olovsson, H. Ptasiewicz-bak, Torbjörn Gustafsson, Irena MajerzAbstract:Asymmetric Hydrogen Bonds in centrosymmetric environment: Neutron study of very short Hydrogen Bonds in potassium Hydrogen dichloromaleate
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Asymmetric Hydrogen Bonds in a centrosymmetric environment. II:Neutron study of the very short Hydrogen Bonds in potassium Hydrogen dichloromaleate at 90 K and 170 K.
Acta Crystallographica, 2002Co-Authors: Ivar Olovsson, H. Ptasiewicz-bak, Torbjörn Gustafsson, Irena MajerzAbstract:Asymmetric Hydrogen Bonds in a centrosymmetric environment. II:Neutron study of the very short Hydrogen Bonds in potassium Hydrogen dichloromaleate at 90 K and 170 K.
