Theoretical methods for the description of the solvent effect in biomolecular systems

M Orozco, FJ Luque - Chemical Reviews, 2000 - ACS Publications
The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

Twisted intramolecular charge transfer (TICT) controlled by dimerization: an overlooked piece of the TICT puzzle

AM El-Zohry, EA Orabi, M Karlsson… - The Journal of Physical …, 2021 - ACS Publications
Organic dyes have shown high efficiencies in solar cells, which is mainly attributed to the
push–pull strategy present in such dyes upon attaching to the semiconductor surfaces. We …

Solvent and pH dependent fluorescent properties of a dimethylaminostyryl borondipyrromethene dye in solution

M Baruah, W Qin, C Flors, J Hofkens… - The Journal of …, 2006 - ACS Publications
Steady-state and time-resolved fluorescence techniques have been used to study the
photophysical properties of the fluorescent BODIPY-derived dye 3-{2-[4-(dimethylamino) …

Beyond continuum solvent models in computational homogeneous catalysis

G Norjmaa, G Ujaque, A Lledós - Topics in Catalysis, 2022 - Springer
In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must
be considered in the computational modeling. The most common approach to include …

Correlation of molecular structure and polarity of ionic liquids

S Spange, R Lungwitz, A Schade - Journal of Molecular Liquids, 2014 - Elsevier
Abstract The empirical Kamlet–Taft solvent parameters for hydrogen bond donating (HBD)
ability (α), hydrogen bond accepting (HBA) ability (β), and dipolarity/polarisability (π*) have …

Overcoming product inhibition in catalysis of the intramolecular Schmidt reaction

HF Motiwala, C Fehl, SW Li, E Hirt… - Journal of the …, 2013 - ACS Publications
A method for carrying out the intramolecular Schmidt reaction of alkyl azides and ketones
using a substoichiometric amount of catalyst is reported. Following extensive screening, the …

Selective aerobic oxidation of benzyl alcohol on inexpensive and reusable ZnO/MnCO3 catalyst

HA Duarte, PJ Luggren, J Zelin, ME Sad, VK Diez… - Catalysis Today, 2022 - Elsevier
The selective synthesis of benzaldehyde (B) by oxidation of benzyl alcohol (BA) was studied
at 373 K using ZnO-MnCO 3 catalysts, O 2 as oxidant and mild reaction conditions. An …

Solution calorimetry of organic nonelectrolytes as a tool for investigation of intermolecular interactions

BN Solomonov, VB Novikov - Journal of Physical Organic …, 2008 - Wiley Online Library
The paper is mainly the review and generalization of the previous publications of the
authors. It demonstrates that solution calorimetry method gives the opportunities of more …

A new method for the extraction of specific interaction enthalpy from the enthalpy of solvation

BN Solomonov, VB Novikov… - Journal of physical …, 2005 - Wiley Online Library
A new, simple method for the extraction of specific interaction enthalpy from the enthalpy of
solvation is proposed. It is based on empirical but very general relationships describing the …

Ratiometric, fluorescent BODIPY dye with aza crown ether functionality: synthesis, solvatochromism, and metal ion complex formation

W Qin, M Baruah, M Sliwa… - The Journal of …, 2008 - ACS Publications
A new pH and metal ion-responsive BODIPY-based fluorescent probe with an aza crown
ether subunit has been synthesized via condensation of 4-(1, 4, 7, 10-tetraoxa-13-aza …