Quantum chemical calculations with the inclusion of nonspecific and specific solvation: asymmetric transfer hydrogenation with bifunctional ruthenium catalysts

PA Dub, T Ikariya - Journal of the American Chemical Society, 2013 - ACS Publications
Details of the mechanism of asymmetric transfer hydrogenation of ketones catalyzed by two
chiral bifunctional ruthenium complexes,(S)-RuH [(R, R)-OCH (Ph) CH (Ph) NH2](η6 …

Weak H-bonds. Comparisons of CH⋯ O to NH⋯ O in proteins and PH⋯ N to direct P⋯ N interactions

S Scheiner - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Whereas CH⋯ O H-bonds are usually weaker than interpeptide NH⋯ O H-bonds, this is not
necessarily the case within proteins. The nominally weaker CH⋯ O are surprisingly strong …

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 …

Profound importance of the conventional O–H⋯ O hydrogen bond versus a considerable blue shift of the C sp2–H bond in complexes of substituted carbonyls and …

NT An, NV Thi, NT Trung - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Using quantum chemical approaches, we investigated the conventional O–H⋯ O and
nonconventional Csp2–H⋯ O hydrogen bonds between carboxylic acids and aldehydes in …

Factors contributing to halogen bond strength and stretch or contraction of internal covalent bond

M Michalczyk, B Kizior, W Zierkiewicz… - Physical Chemistry …, 2023 - pubs.rsc.org
The halogen bond formed by a series of Lewis acids TF3X (T= C, Si, Ge, Sn, Pb; X= Cl, Br, I)
with NH3 is studied by quantum chemical calculations. The interaction energy is closely …

Takes Two to Tango: Choreography of the Coadsorption of CTAB and Hexanol at the Oil–Water Interface

RK Ciszewski, BP Gordon, BN Muller… - The Journal of …, 2019 - ACS Publications
Mixed surfactant systems at the oil–water interface play a vital role in applications ranging
widely from drug delivery to oil-spill remediation. Synergistic mixtures are superior …

Role of O–H⋯ O/S conventional hydrogen bonds in considerable C sp2–H blue-shift in the binary systems of acetaldehyde and thioacetaldehyde with substituted …

NT An, NT Duong, NN Tri, NT Trung - RSC advances, 2022 - pubs.rsc.org
Stable binary complexes of RCZOH⋯ CH3CHZ (R= CH3, H, F; Z= O, S) are due to
contributions from the O–H⋯ O/S and Csp2–H⋯ O/S hydrogen bonds. The strength of …

Strong and weak effects caused by non covalent interactions between chloroform and selected electron donor molecules

KS Rutkowski, SM Melikova, M Rospenk… - Physical Chemistry …, 2011 - pubs.rsc.org
The FTIR spectra of chloroform (Cl3CH) in mixtures with various electron donors (B=
CH3CCH, HCCH, NCCD3, ClCD3 and CO) have been studied in liquefied Kr. Spectroscopic …

Infrared spectroscopy

F Thibault-Starzyk, F Maugé - Characterization of solid materials …, 2012 - books.google.com
Infrared (IR) light was discovered by Herschel in 1800 [1, 2] and the first commercial IR
spectrometers appeared during World War II. IR spectroscopy has been used to study …

Theoretical Aspects of Nonconventional Hydrogen Bonds in the Complexes of Aldehydes and Hydrogen Chalcogenides

NTT Cuc, CTD Phan, NTA Nhung… - The Journal of …, 2021 - ACS Publications
Hydrogen bonds (H-bonds) in the complexes between aldehydes and hydrogen
chalcogenides, XCHO... n H2Z with X= H, F, Cl, Br, and CH3, Z= O, S, Se, and Te, and n= 1 …