Atoms in molecules interpretation of the anomeric effect in the O C O unit
A Vila, RA Mosquera - Journal of Computational Chemistry, 2007 - Wiley Online Library
The conformational preferences of two model compounds for the O CH2 O anomeric unit:
methanediol and dimethoxymethane analyzed within the framework of the QTAIM theory …
methanediol and dimethoxymethane analyzed within the framework of the QTAIM theory …
Nature and strength of C–H⋯ O interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes
Structural and electronic properties of C–H⋯ O contacts in compounds containing a formyl
group are investigated from the perspective of both hydrogen bonding and dipole–dipole …
group are investigated from the perspective of both hydrogen bonding and dipole–dipole …
Integrated C–C coupling/hydrogenation of ketones derived from biomass pyrolysis for aviation fuel over Ni/Mg–Al–O/AC bifunctional catalysts
Aldol condensation of biomass-derives coupled with hydrogenation is a promising route for
the production of renewable aviation fuel. In this study, a bifunctional catalyst was prepared …
the production of renewable aviation fuel. In this study, a bifunctional catalyst was prepared …
Insight into the production of aviation fuel by aldol condensation of biomass-derived aldehydes and ketones followed by hydrogenation
Z Li, S Shao, X Hu, X Li, Y Cai - Biomass Conversion and Biorefinery, 2024 - Springer
The catalytic conversion of renewable biomass-derived aldehydes and ketones to aviation
fuels is very attractive for sustainable development. We provided insight into the production …
fuels is very attractive for sustainable development. We provided insight into the production …
Hydrogen bonds in alcohols: water complexes: A theoretical study about new intramolecular interactions via CHELPG and AIM calculations
BG Oliveira, M Vasconcellos - Journal of Molecular Structure: THEOCHEM, 2006 - Elsevier
The structures of the alcohols: water hydrogen complexes were fully optimized using
B3LYP/ccp-VDZ calculations. We apply a set of criteria developed in terms of the CHELPG …
B3LYP/ccp-VDZ calculations. We apply a set of criteria developed in terms of the CHELPG …
Which isomeric form of formaldehyde dimer is the most stable–a high-level coupled-cluster study
GA Dolgonos - Chemical Physics Letters, 2013 - Elsevier
Frozen-core and all-electron CCSD (T) calculations have been performed in order to derive
accurate geometrical characteristics as well as dimerization energies of the two lowest-lying …
accurate geometrical characteristics as well as dimerization energies of the two lowest-lying …
Experimental Evidence for Blue-Shifted Hydrogen Bonding in the Fluoroform–Hydrogen Chloride Complex: A Matrix-Isolation Infrared and ab Initio Study
R Gopi, N Ramanathan… - The Journal of Physical …, 2014 - ACS Publications
The 1: 1 hydrogen-bonded complex of fluoroform and hydrogen chloride was studied using
matrix-isolation infrared spectroscopy and ab initio computations. Using B3LYP and MP2 …
matrix-isolation infrared spectroscopy and ab initio computations. Using B3LYP and MP2 …
Homogeneous and heterogeneous noncovalent dimers of formaldehyde and thioformaldehyde: structures, energetics, and vibrational frequencies
E Van Dornshuld, CM Holy… - The Journal of Physical …, 2014 - ACS Publications
This work provides the first characterization of five stationary points of the homogeneous
thioformaldehyde dimer,(CH2S) 2, and seven stationary points of the heterogeneous …
thioformaldehyde dimer,(CH2S) 2, and seven stationary points of the heterogeneous …
A theoretical study of blue-shifting hydrogen bonds in π weakly bound complexes
BG Oliveira, R de Araujo, MN Ramos - Journal of Molecular Structure …, 2009 - Elsevier
In this work, a theoretical study about vibrational blue-shifting hydrogen bonds in π weakly
bound complexes formed by acetylene (C2H2··· HCF3), ethylene (C2H4··· HCF3) …
bound complexes formed by acetylene (C2H2··· HCF3), ethylene (C2H4··· HCF3) …
Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde
L Albrecht, RJ Boyd - Computational and Theoretical Chemistry, 2015 - Elsevier
The local and regional stabilities in clusters of water, methanol, and formaldehyde up to the
tetramers have been analyzed from an atomic energy perspective. We optimize structures at …
tetramers have been analyzed from an atomic energy perspective. We optimize structures at …