Hydrogen and dihydrogen bonds in the reactions of metal hydrides
NV Belkova, LM Epstein, OA Filippov… - Chemical …, 2016 - ACS Publications
The dihydrogen bond an interaction between a transition-metal or main-group hydride (M
H) and a protic hydrogen moiety (H X) is arguably the most intriguing type of hydrogen …
H) and a protic hydrogen moiety (H X) is arguably the most intriguing type of hydrogen …
The mechanism of dihydrogen activation by frustrated Lewis pairs revisited
A new picture of H 2 activation is given by state‐of‐the‐art quantum chemical calculations of
potential energy surfaces and transition states and a thorough theoretical analysis. Key …
potential energy surfaces and transition states and a thorough theoretical analysis. Key …
Rationalizing the Reactivity of Frustrated Lewis Pairs: Thermodynamics of H2 Activation and the Role of Acid−Base Properties
The acid− base strengths of recently reported frustrated Lewis pairs and their relation with
the thermodynamic feasibility of heterolytic hydrogen splitting reactions are analyzed in …
the thermodynamic feasibility of heterolytic hydrogen splitting reactions are analyzed in …
Dihydrogen bond and X–H… σ interaction as sub‐classes of hydrogen bond
SJ Grabowski - Journal of Physical Organic Chemistry, 2013 - Wiley Online Library
Dihydrogen bond (DHB) and X–H… σ interaction are discussed and compared here. Both
interactions possess numerous characteristics of the hydrogen bond (HB). The Natural Bond …
interactions possess numerous characteristics of the hydrogen bond (HB). The Natural Bond …
Reaction of a P/Al‐Based Frustrated Lewis Pair with Ammonia, Borane, and Amine–Boranes: Adduct Formation and Catalytic Dehydrogenation
C Appelt, JC Slootweg… - Angewandte Chemie …, 2013 - Wiley Online Library
The discovery of single-bond activation at transition-metal centers has led to a plethora of
catalytic transformations, which highlights the power of organometallic chemistry. Recently …
catalytic transformations, which highlights the power of organometallic chemistry. Recently …
Triel bonds, π-hole-π-electrons interactions in complexes of boron and aluminium trihalides and trihydrides with acetylene and ethylene
SJ Grabowski - Molecules, 2015 - mdpi.com
MP2/aug-cc-pVTZ calculations were performed on complexes of aluminium and boron
trihydrides and trihalides with acetylene and ethylene. These complexes are linked through …
trihydrides and trihalides with acetylene and ethylene. These complexes are linked through …
Bonding in ammonia borane: An analysis based on the natural orbitals for chemical valence and the extended transition state method (ETS-NOCV)
MP Mitoraj - The Journal of Physical Chemistry A, 2011 - ACS Publications
In the present study the natural orbitals for chemical valence (NOCVs) combined with the
energy decomposition scheme (ETS) were used to characterize bonding in various clusters …
energy decomposition scheme (ETS) were used to characterize bonding in various clusters …
The semiempirical quantum mechanical scoring function for in silico drug design
This Minireview discusses the latest developments in modern quantum mechanics (QM)‐
based computer‐aided drug design, especially using semiempirical QM (SQM) methods. It …
based computer‐aided drug design, especially using semiempirical QM (SQM) methods. It …
Tetrel–Hydride Interaction between XH3F (X = C, Si, Ge, Sn) and HM (M = Li, Na, BeH, MgH)
A tetrel–hydride interaction was predicted and characterized in the complexes of XH3F··· HM
(X= C, Si, Ge, Sn; M= Li, Na, BeH, MgH) at the MP2/aug-cc-pVTZ level, where XH3F and HM …
(X= C, Si, Ge, Sn; M= Li, Na, BeH, MgH) at the MP2/aug-cc-pVTZ level, where XH3F and HM …
Structure, energy, vibrational spectrum, and Bader's analysis of π⋯ H hydrogen bonds and H− δ⋯ H+ δ dihydrogen bonds
BG de Oliveira - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …