Search results for "nitroaniline"

Reactions of platinum(iv)-bound nitriles with isomeric nitroanilines: addition vs. substitution

2012

The platinum(IV) complex trans-[PtCl(4)(EtCN)(2)] reacts smoothly and under mild conditions with isomeric o-, m- and p-nitroanilines (NAs) yielding two different types of products depending on the NA isomer, viz. the nitroaniline complexes cis/trans-[PtCl(4)(NA)(2)] (cis/trans-1-3) and the amidine species trans-[PtCl(4){NH=C(Et)NHC(6)H(4)NO(2)-m}(EtCN)] (4), trans-[PtCl(4){NH=C(Et)NHC(6)H(4)NO(2)-m}(2)] (5) and trans-[PtCl(4){NH=C(Et)NHC(6)H(4)NO(2)-p}(EtCN)] (6). Complexes 4 and 5 undergo cyclometalation, furnishing mer-[PtCl(3){NH=C(Et)NHC(6)H(3)NO(2)-m}(EtCN)] (7) and mer-[PtCl(3){NH=C(Et)NHC(6)H(4)NO(2)-m}{NH=C(Et)NHC(6)H(3)NO(2)-m}] (8), respectively. Moreover, 8 both in the solid stat…

Polarized IR Spectra of p-Nitroaniline-Loaded AlPO4-5 Single Crystals

1995

Advantages of monolithic over particulate columns for multiresidue analysis of organic pollutants by in-tube solid-phase microextraction coupled to c…

2011

Abstract The performance of a monolithic C 18 column (150 mm × 0.2 mm i.d.) for multiresidue organic pollutants analysis by in-tube solid-phase microextraction (IT-SPME)-capillary liquid chromatography has been studied, and the results have been compared with those obtained using a particulate C 18 column (150 mm × 0.5 mm i.d., 5 μm). Chromatographic separation has been carried out under isocratic elution conditions, and for detection and identification of the analytes a UV-diode array detector has been employed. Several compounds of different chemical structure and hydrophobicity have been used as model compounds: simazine, atrazine and terbutylazine (triazines), chlorfenvinphos and chlorp…

How amino and nitro substituents affect the aromaticity of benzene ring

2020

Abstract The effect of strongly electron-accepting and electron-donating substituents on the aromaticity of the benzene ring has been revealed based on experimental and computational data. It has been documented that the nitro group affects the π-electron structure of the ring in its benzene derivative ca. 2.8 times weaker than the amino group. However, their joint effects in the meta and para nitroaniline, compared to nitrobenzene, results in a decrease of the delocalization in the ring by a factor ca. 4.0 and 6.5, respectively.

Molecular structure and electric properties of N -methyl- N -nitroaniline and its derivatives

2001

A comparative study of the molecular structure of N-methyl-N-nitroaniline and its derivatives is carried out employing the Kerr effect and dipole moments methods in combination with the crystallographic analysis. The obtained experimental structural data agree with the quantum-chemical calculations by the B3LYP/6-31G p and MP2/3-21G p methods. The measurement and calculation results are used to draw conclusions about the mutual interaction and role of various substituents to the Nmethyl-N-nitroaniline molecule. q 2001 Elsevier Science B.V. All rights reserved.

CCDC 781923: Experimental Crystal Structure Determination

2011

Related Article: K.Helttunen, E.Nauha, A.Kurronen, P.Shahgaldian, M.Nissinen|2011|Org.Biomol.Chem.|9|906|doi:10.1039/c0ob00602e

CCDC 781919: Experimental Crystal Structure Determination

2011

Related Article: K.Helttunen, E.Nauha, A.Kurronen, P.Shahgaldian, M.Nissinen|2011|Org.Biomol.Chem.|9|906|doi:10.1039/c0ob00602e

CCDC 282213: Experimental Crystal Structure Determination

2005

Related Article: B.Zarychta, A.Piecyk-Mizgala, Z.Daszkiewicz, J.Zaleski|2005|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|61|o515|doi:10.1107/S010827010502158X

2,4,6-Trimethyl-N-nitroaniline

2007

In 2,4,6-trimethyl-N-nitro­aniline (alternatively called mesitylnitramine), C9H12N2O2, the primary nitramino group is planar with a short N—N bond and is nearly perpendicular to the aromatic ring. The methyl group located in the para position is disordered, each H atom having half-occupancy. The mol­ecules are linked together along the [100] axis by inter­molecular N—H⋯O hydrogen bonds.

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

2005

The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.