Search results for "Nitro"

Heavy enzymes and the rational redesign of protein catalysts

2019

Abstract An unsolved mystery in biology concerns the link between enzyme catalysis and protein motions. Comparison between isotopically labelled “heavy” dihydrofolate reductases and their natural‐abundance counterparts has suggested that the coupling of protein motions to the chemistry of the catalysed reaction is minimised in the case of hydride transfer. In alcohol dehydrogenases, unnatural, bulky substrates that induce additional electrostatic rearrangements of the active site enhance coupled motions. This finding could provide a new route to engineering enzymes with altered substrate specificity, because amino acid residues responsible for dynamic coupling with a given substrate present…

2021

A nickel complex incorporating an N2 O ligand with a rare η2 -N,N'-coordination mode was isolated and characterized by X-ray crystallography, as well as by IR and solid-state NMR spectroscopy augmented by 15 N-labeling experiments. The isoelectronic nickel CO2 complex reported for comparison features a very similar solid-state structure. Computational studies revealed that η2 -N2 O binds to nickel slightly stronger than η2 -CO2 in this case, and comparably to or slightly stronger than η2 -CO2 to transition metals in general. Comparable transition-state energies for the formation of isomeric η2 -N,N'- and η2 -N,O-complexes, and a negligible activation barrier for the decomposition of the lat…

X-ray, conformation and electronic structures of 1-nitropyrrolidine

2016

Abstract The chemistry of pyrrolidine compounds has drawn much attention because of their biological activities. The crystal and molecular structure of 1-nitropyrrolidine (C4H8NNO2) at 150K, along with calculated structures (DFT and MP2), are reported herein. In the solid-state, the asymmetric part of the unit cell is composed of one quartermolecule at the position of two perpendicular mirror planes and the five-membered ring is disordered over a mirror plane, revealing the twisted conformation. Both geometries suggest slight sp3 hybridization of the amine nitrogen atom. The non-planar geometry suggests the lack of conjugation of the amine nitrogen lone pair with the nitro group, however th…

2017

The title compound, C12H9BrN2O3, was prepared in two steps from 2-chloro-3-nitropyridine. The nitrobiaryl unit is twisted, with dihedral angles of 35.4 (5)° between the nitro substituent and the pyridine ring to which it is bound, and 51.0 (5)° between the nitro group and the benzene ring. In the crystal, the molecules are connectedviaC—H...O hydrogen bonds, forming strands along theb-axis direction.

A Selenium-Nitrogen Chain with Selenium in Different Oxidation States

2017

Combining Amines and 3-(2-Pyridyl)-[1,2,3]Triazolo[1,5-a]pyridine: An Easy Access to New Functional Polynitrogenated Ligands

2019

Triazolopyridine-pyridine amine ligands are easily obtained by means of either thermal- or copper(II)-mediated reactions. Starting from a readily accessible iodo derivative of triazolopyridine-pyridine and different amines, this new family of compounds combines aromatic and aliphatic nitrogen atoms with promising coordinating properties. Furthermore, chemical derivatization of a new triazolopyridine-pyridine diamine compound, N1-[6-([1,2,3]triazolo[1,5-a]pyridin-3-yl)pyridin-2-yl]ethan-1,2-diamine, allows the preparation of several remote-pyridine-containing ligands.

On the Rationalization of Formation of Solvates: Experimental and Computational Study of Solid Forms of Several Nitrobenzoic Acid Derivatives

2020

Analysis of crystal structures, molecular properties, interaction strength in solution and computationally generated non-solvated form solid form landscapes of five chloronitrobenzoic acid isomers ...

Substituent effect on the σ- and π-electron structure of the nitro group and the ring in meta- and para-substituted nitrobenzenes

2017

An application of quantum chemical modeling allowed us to investigate a substituent effect on a σ and π electron structure of a ring and the nitro group in a series of meta- and para-X-substituted nitrobenzene derivatives (X = NMe2, NHMe, NH2, OH, OMe, Me, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, and NO). The obtained pEDA and sEDA parameters (the π- and σ-electron structure characteristics of a given planar fragment of the system obtained by the summation of π- and σ-orbital occupancies, respectively) of the NO2 group and the benzene ring allowed us to reveal the impact of the substituents on their mutual relations as well as to analyze them from the viewpoint of substituent charact…

A novel comprehensive procedure for estimating greenhouse gas emissions from water resource recovery facilities

2017

The emissions of the major greenhouse gases (GHGs), i.e. carbon dioxide (CO2), methane (CH4), and nitrous oxide (N2O) from water resource recovery facilities (WRRFs) are of increasing concern in the water industry. In order to produce useful and comparable information for monitoring, assessing, and reporting GHG emissions from WRRFs, there is a need for a generally accepted methodology for their quantification. This paper aims at proposing the first protocol for monitoring and accounting for GHG emissions from WRRFs, taking into account both direct and indirect internal emissions and focusing the attention on plant sections known to be primarily responsible for GHG emissions (i.e. oxidation…

Partitioning of nitrogen during melting and recycling in subduction zones and the evolution of atmospheric nitrogen

2019

Abstract The subduction of sediment connects the surface nitrogen cycle to that of the deep Earth. To understand the evolution of nitrogen in the atmosphere, the behavior of nitrogen during the subduction and melting of subducted sediments has to be estimated. This study presents high-pressure experimental measurements of the partitioning of nitrogen during the melting of sediments at sub-arc depths. For quantitative analysis of nitrogen in minerals and glasses, we calibrated the electron probe micro-analyzer on synthetic ammonium feldspar to measure nitrogen concentrations as low as 500 μg g−1. Nitrogen abundances in melt and mica are used together with mass balance calculations to determi…