Nicotinic acid, C6H5NO2: refinement

Kutoglu, A.; Scheringer, C.

doi:10.1107/s0108270183004230

Cited by 54 publications

(56 citation statements)

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“…In these acids, the N m I-l~arboxy distances ranged from 0.89(4) to 2.17(6)A, while the C--N---C.dng angles ranged from 116.8(4) to 125.3(2) ° . Although corresponding data obtained subsequently for isonicotinic acid (pyridine-4-carboxylic acid) (Takusagawa & Shimada, 1976) conform well to that correlation, those for both nicotinic acid (pyridine-3-carboxylic acid) (Kutoglu & Scheringer, 1983) and the present compound do not. It thus appears that the degree of correlation shown initially was largely fortuitous.…”

Section: Cooh (I)supporting

confidence: 75%

2-Phenylquinoline-4-carboxylic Acid

Blackburn¹,

Dobson²,

Gerkin³

1996

Acta Crystallogr C

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Section: Cooh (I)supporting

confidence: 75%

2-Phenylquinoline-4-carboxylic Acid

Blackburn¹,

Dobson²,

Gerkin³

1996

Acta Crystallogr C

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“…This is presumably a consequence of the bridging nature of the ligands, with effective coordination to the metals being of primary importance. Nicotinic acid itself shows a degree of non-planarity in the crystalline state similar to the less distorted of the two ligands here, with a dihedral angle of 4.4 ° (Kutoglu & Scheringer, 1983).…”

Section: (I)mentioning

confidence: 59%

The Polymeric Structure of Aquacadmium Bisnicotinate

Clegg¹,

Cressey²,

McCamley³

et al. 1995

Acta Crystallogr C Cryst Struct Commun

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The title compound, poly[aquacadmium-bis(#-nicotinato-mN:~O,t~O')], [Cd(C6H4NO2)2(H20)], consists of a polymeric network in which each nicotinate acts as a bidentate chelating ligand towards one Cd atom through its carboxylate group while simultaneously binding to a second Cd atom through its pyridine N atom. Cd has approximate pentagonal bipyramidal coordination geometry. Water acts as a ligand; it is also involved in hydrogen bonding to nearby carboxylate O atoms, contributing further to the polymeric network interactions. CommentThe structure of the title compound, (I), was determined as part of an investigation of the structural chemistry of carboxylate complexes of Group 12 metals. It is polymeric, with the nicotinate ligands binding through their N atoms and carboxylate functional groups. Each Cd atom is coordinated by four different nicotinate ligands, two through their N atoms and two in a chelating fashion through their carboxylate groups. Both these carboxylates are bound asymmetrically, with one Cd--O bond considerably longer than the other. The presence of one water ligand makes each Cd atom seven-coordinate. The coordination geometry can best be described as approximately pentagonal bipyramidal, with the carboxylates and one N atom in the equatorial plane (r.m.s. deviation for the five ligating atoms = 0.101 A; deviation of Cd from the mean plane = 0.163 A), and with the second N atom and the water ligand in axial positions. (I)The two crystallographically independent nicotinate ligands both show deviations from planarity, consisting mainly of a twist in the carboxylate group about the C--C bond out of the aromatic ring plane. The dihedral

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“…[1] The solid-state structure of nicotinic acid was first determined in 1953 [2] and later reinvestigated. [3] Nicotinic acid and its complexes with different metals have been thoroughly investigated using different methods. [4] The biological importance of this type of compounds and especially its complexes are described in the literature.…”

Section: Introductionmentioning

confidence: 99%

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acid

Karabacak

Çınar

Ermec

et al. 2009

J Raman Spectroscopy

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In this work, the Fourier transform infrared and Raman spectra of 2-bromonicotinic acid and 6-bromonicotinic acid (abbreviated as 2-BrNA and 6-BrNA, C 6 H 4 BrNO 2 ) have been recorded in the region 4000-400 and 3500-50 cm −1 . The optimum molecular geometry, normal mode wavenumbers, infrared intensities and Raman scattering activities, corresponding vibrational assignments and intermolecular hydrogen bonds were investigated with the help of B3LYP density functional theory (DFT) method using 6-311++G(d,p) basis set. Reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. From the calculations, the molecules are predicted to exist predominantly as the C1 conformer.

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Nicotinic acid, C6H5NO2: refinement

Cited by 54 publications

References 1 publication

2-Phenylquinoline-4-carboxylic Acid

2-Phenylquinoline-4-carboxylic Acid

The Polymeric Structure of Aquacadmium Bisnicotinate

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acid

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