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Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase.
J Chem Phys
July 2020
Istituto di Chimica dei Composti Organo Metallici (ICCOM), CNR Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy.
In classical molecular dynamics, general purpose atomistic force-fields (FFs) often deliver inaccurate results when dealing with halogen bonds (XBs), notwithstanding their crucial role in many fields of science, ranging from material design to drug development. Given the large dimensions of the systems of interest, it would be therefore desirable to increase the FF accuracy maintaining the simplicity of the standard Lennard-Jones (LJ) plus point charge description to avoid an excessive computational cost. A simple yet effective strategy consists in introducing a number of virtual sites able to mimic the so-called "explicit σ-hole.
View Article and Find Full Text PDFChemical tuning for potential antitumor fluoroquinolones.
Free Radic Biol Med
September 2019
Instituto de Investigación Sanitaria (IIS) La Fe, Hospital Universitari i Politècnic La Fe, Avenida de Fernando Abril Martorell 106, 46026, Valencia, Spain; Unidad Mixta de Investigación UPV-Instituto de Investigación Sanitaria (IIS) La Fe, Hospital Universitari i Politècnic La Fe, Avenida de Fernando Abril Martorell 106, 46026, Valencia, Spain.
Phototoxic effects of 6,8 dihalogenated quinolones confers to this type of molecules a potential property as photochemotherapeutic agents. Two photodehalogenation processes seem to be involved in the remarkable photoinduced cellular damage. In this context, a new 6,8 dihalogenated quinolone 1 (1-methyl-6,8-difluoro-4-oxo-7-aminodimethyl-1,4-dihydroquinoline-3-carboxylic acid) was synthetized looking for improving the phototoxic properties of fluoroquinolones (FQ) and to determine the role of the photodegradation pathways in the FQ phototoxicity.
View Article and Find Full Text PDFComparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes.
J Chem Phys
February 2018
Department of Chemistry, University of Canterbury, Christchurch 8140, New Zealand.
Three dihalogenated methane derivatives (CHF, CHFCl, and CHCl) were used as model systems to compare and assess the accuracy of two different approaches for predicting observed fundamental frequencies: canonical operator Van Vleck vibrational perturbation theory (CVPT) and vibrational configuration interaction (VCI). For convenience and consistency, both methods employ the Watson Hamiltonian in rectilinear normal coordinates, expanding the potential energy surface (PES) as a Taylor series about equilibrium and constructing the wavefunction from a harmonic oscillator product basis. At the highest levels of theory considered here, fourth-order CVPT and VCI in a harmonic oscillator basis with up to 10 quanta of vibrational excitation in conjunction with a 4-mode representation sextic force field (SFF-4MR) computed at MP2/cc-pVTZ with replacement CCSD(T)/aug-cc-pVQZ harmonic force constants, the agreement between computed fundamentals is closer to 0.
View Article and Find Full Text PDFPalladium carbene complexes as persistent radicals.
Chem Sci
August 2015
Department of Chemistry and Biochemistry , University of Notre Dame, Notre Dame , IN 46556 , USA . Email:
A series of palladium(ii) radical carbene complexes, [PC˙(sp)P]PdI, [PC˙(sp)P]PdBr, and [PC˙(sp)P]PdCl (PC(sp)HP = bis[2-(di-iso-propylphosphino)-phenyl]methane), is described. Compound [PC˙(sp)P]PdI dimerizes to {[PC(sp)P]PdI} in the solid state, akin to the formation of Gomberg's dimer. While the bromo and the iodo derivatives could be obtained from the oxidation of [PC(sp)P]Pd(PMe) by the respective dihalogens, a halogen transfer reaction from CHCl was used for the formation of [PC˙(sp)P]PdCl.
View Article and Find Full Text PDFFactors affecting THMs, HAAs and HNMs formation of Jin Lan Reservoir water exposed to chlorine and monochloramine.
Sci Total Environ
February 2013
College of Geography and Environmental Sciences, Zhejiang Normal University, Jinhua 321004, China.
The formations of THMs, HAAs, and HNMs from chlorination and chloramination of water from Jinlan Reservoir were investigated in this study. Results showed that monochloramine rather than chlorine generally resulted in lower concentration of DBPs, and the DBPs formation varied greatly as the treatment conditions changed. Specifically, the yields of THMs, HAAs and HNMs all increased with the high bromide level and high disinfectant dose both during chlorination and chloramination.
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