Vibrational Spectra of Aminoacetonitrile

1975 ◽  
Vol 53 (19) ◽  
pp. 2183-2188 ◽  
Author(s):  
B. Bak ◽  
E. L. Hansen ◽  
F. M. Nicolaisen ◽  
O. F. Nielsen
Keyword(s):  
Hydrogen Bonding ◽  
Raman Spectrum ◽  
Vibration Analysis ◽  
Normal Vibration ◽  
Intramolecular Hydrogen Bonding ◽  
Intermolecular Hydrogen Bonding ◽  
Frequency Shifts ◽  
Intramolecular Hydrogen ◽  
Normal Vibration Analysis ◽  
Infrared Data

The preparation of pure, stable aminoacetonitrile (1-amino-, 1′-cyanomethane) CH2NH2CN (1) is described. The Raman spectrum, now complete, and a novel infrared spectrum extending over the 50–3600 cm−1 region are reported. A tentative normal vibration analysis is presented and supported by Raman and infrared data from the spectra of CH2NHDCN (2) and CH2ND2CN (3), the interpretation being compatible with Cs symmetry (1 and 3) in accordance with McDonald and Tyler's results from microwave studies of 1, 2, and 3. The predominance of the trans rotamer may be attributed to intramolecular hydrogen bonding but this is too unimportant to influence the vibrational frequencies of gaseous 1, 2, and 3. However, large gas/liquid frequency shifts occur, quite possibly due to intermolecular hydrogen bonding in the liquid phase.

Photoelectron studies on intramolecularly hydrogen-bonded systems. I. The photoelectron spectra of cis- and trans-2-aminocyclopentanol, and cis- and trans-2-(N,N-dimethylamino)cyclopentanol

1976 ◽  
Vol 54 (4) ◽  
pp. 642-646 ◽  
Author(s):  
R. S. Brown
Keyword(s):  
Hydrogen Bonding ◽  
Ionization Energy ◽  
Lone Pair ◽  
Intramolecular Hydrogen Bonding ◽  
Photoelectron Spectra ◽  
Hydrogen Bonded Systems ◽  
Intramolecular Hydrogen ◽  
Cis And Trans ◽  
Infrared Data ◽  
Hydrogen Bonded

The photoelectron spectra of cis- and trans-2-aminocyclopentanol and cis- and trans-2-(N,N,-dimethylamino)cyclopentanol have been recorded and interpreted. The cis isomers exhibit N lone pair ionizations at higher ionization energy, and O lone pair ionizations at lower ionization energy than their trans isomers.The results are most consistent with the existence and observation of intramolecular hydrogen-bonding in the cis isomers. Infrared data on these systems also show that the cis isomers exist in the intramolecularly hydrogen-bonded state.

Crystal structures of two polymorphic forms of DOTAM-mono-acid dihydrate

2018 ◽  
Vol 74 (5) ◽  
pp. 542-547
Author(s):  
Paul Jurek ◽  
Garry E. Kiefer ◽  
Frank R. Fronczek
Keyword(s):  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Temperature Structure ◽  
Intermolecular Hydrogen Bonding ◽  
Space Group ◽  
Pendant Arm ◽  
Polymorphic Forms ◽  
Higher Temperature ◽  
Hydrogen Bonding Network ◽  
Intramolecular Hydrogen

The structural chemistry of 2-[4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid dihydrate, C16H31N7O5·2H2O, is described. The macrocyclic compound, also known by the abbreviation DOTAM-mono-acid, crystallized at room temperature and was isolated concomitantly as two polymorphic forms. The structures of both polymorphs were determined at 90 K. The first polymorph crystallized as a zwitterionic dihydrate [systematic name: 4,7,10-tris(carbamoylmethyl)-1-(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-ium dihydrate] in the space group P21/n, with Z′ = 1. The second polymorph crystallized as a zwitterionic dihydrate in the space group P21 at 90 K, with Z′ = 2. The two independent molecules are related by a local center. In each polymorph, the zwitterion is formed between the negatively-charged carboxylate group and the ring N atom that bears the acetate pendant arm. Extensive inter- and intramolecular hydrogen bonding exists in both polymorphic structures. In polymorph 1, an intermolecular hydrogen-bonding network propagating parallel to the a direction creates an infinite chain. A second hydrogen-bonding network is observed through a water molecule of hydration in the b direction. Polymorph 2 also has two intermolecular hydrogen-bonding networks. One propagates parallel to the a direction, while the other propagates in the [\overline{1}10] direction. Increasing the temperature of polymorph 2 yields the same structure at T = 180 K, but the pseudocenter becomes exact at 299 K. The higher-temperature structure has Z′ = 1 in the space group P21/c.

scholarly journals Crystal structure of di-μ-benzato-κ4O:O′-bis[aqua(benzato-κO)(benzato-κ2O,O′)(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)europium(III)]–benzoic acid (1/2)

2014 ◽  
Vol 70 (9) ◽  
pp. m328-m329
Author(s):  
Frankie White ◽  
Richard E. Sykora
Keyword(s):  
Hydrogen Bonding ◽  
Benzoic Acid ◽  
Intramolecular Hydrogen Bonding ◽  
Acid Group ◽  
Inversion Symmetry ◽  
Intermolecular Hydrogen Bonding ◽  
Crystalline Compound ◽  
Carboxylic Acid Group ◽  
Intramolecular Hydrogen ◽  
The Eu

The title compound, [Eu2(C7H5O2)6(C15H11N3)2(H2O)2]·2C7H6O2, is a co-crystalline compound containing a dinuclear EuIIIcoordination complex with inversion symmetry co-crystallized with benzoic acid in a 1:2 ratio. The Eu3+ions within the dimer are nine-coordinate, containing one tridentate terpyridine, one water, and four benzoate ions, two of which bridge the Eu3+ions. Of the four benzoate ligands coordinating to each Eu3+position, three distinct coordination modes [monodentate, bidentate–chelating, and bidentate–bridging (twice)] are observed. Within the crystal, there are two additional uncoordinating benzoic acid molecules per dinuclear complex. Within the dimer, the water bound to each Eu3+ion participates in intramolecular hydrogen bonding with a coordinating benzoate. Additionally, the carboxylic acid group on the benzoic acid participates in intermolecular hydrogen bonding with a benzoate ligand bound to the dimer complex.

An Infra-Red Study of the Association of Diazoaminobenzene

1960 ◽  
Vol 13 (2) ◽  
pp. 230
Author(s):  
LK Dyall
Keyword(s):  
Hydrogen Bonding ◽  
Equilibrium Constant ◽  
Linear Relation ◽  
Intramolecular Hydrogen Bonding ◽  
Dimer Formation ◽  
Frequency Shifts ◽  
Infra Red ◽  
Intramolecular Hydrogen

The infra-red spectrum of diazoaminobenzene reveals that dimeric association occurs through hydrogen bonding. In tetrachloroethylene solution, the equilibrium constant for dimer formation is found to be 1.2�0.2 1 mol-1. The effects of various solvents on the free N-H stretching frequency have been examined, and the frequency shifts are linearly related to those reported by Bellamy and Hallam (1959) for pyrrole. A linear relation of this type is also found for %nitroaniline, and confirms that there is no significant intramolecular hydrogen bonding in this compound.

Structure and Conformations of GABA-Transaminase Inhibitors. V. 4-[(2-Hydroxy-3,6-dimethylbenzyl)-methylamino]butanoic Acid Monohydrate

1988 ◽  
Vol 41 (10) ◽  
pp. 1607 ◽  
Author(s):  
PR Andrews ◽  
JM Gulbis ◽  
MN Iskander ◽  
MF Mackay ◽  
C Dipaola
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Intramolecular Hydrogen Bonding ◽  
Intermolecular Hydrogen Bonding ◽  
Butanoic Acid ◽  
Gaba Transaminase ◽  
Phenolic Oxygen ◽  
Dimensional Network ◽  
Intramolecular Hydrogen ◽  
Potential Inhibitors

As part of a program to define conformational detail of potential inhibitors based on the calculated transition state of GABA-T, we report the crystal structure of the title compound. Crystals were triclinic and belong to the space group Pī with a 10.110(1), b 9.358(1), c 13.933Ǻ, α 90.37(1), β 93.27(1), γ 88.12(1)? and Z 4. Refinement on 3505 data measured with Cu Kα radiation converged at R 0.052. The two independent inhibitor molecules are essentially identical in conformation detail and are in a dipolar form. There is no intramolecular hydrogen bonding between the GABA nitrogen and phenolic oxygen but extensive intermolecular hydrogen bonding links the molecules into a three-dimensional network in the crystal.

Hydrogen bonding due to regioisomerism and its effect on the supramolecular architecture of diethyl 2-[(2/4-hydroxyanilino)methylidene]malonates

2012 ◽  
Vol 69 (1) ◽  
pp. 70-73 ◽  
Author(s):  
Andivelu Ilangovan ◽  
Perumal Venkatesan ◽  
Rajendran Ganesh Kumar
Keyword(s):  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Mirror Plane ◽  
Supramolecular Architecture ◽  
Intermolecular Hydrogen Bonding ◽  
Compound I ◽  
Monoclinic Crystal ◽  
One Dimensional ◽  
Intramolecular Hydrogen ◽  
Compound Ii

Diethyl 2-[(2-hydroxyanilino)methylidene]malonate, (I), and diethyl 2-[(4-hydroxyanilino)methylidene]malonate, (II), both C14H17NO5, crystallize in centrosymmetric orthorhombic and monoclinic crystal systems, respectively. Compound (I) resides on a crystallographic mirror plane and displays bifurcated intramolecular hydrogen bonding, as well as intermolecular hydrogen bonding due to the position of the hydroxy group. Compound (II) has a single intramolecular N—H...O hydrogen bond. Infinite one-dimensional head-to-tail chains formed by O—H...O hydrogen bonding are present in both structures. The molecular packing is mainly influenced by the intermolecular O—H...O interactions. Additionally, C—H...O interactions crosslinking the chains are found in (II).

Methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

2007 ◽  
Vol 63 (3) ◽  
pp. o1228-o1229 ◽  
Author(s):  
Hamid Nawaz ◽  
M. Khawar Rauf ◽  
Yasuhiro Fuma ◽  
Masahiro Ebihara ◽  
Amin Badshah
Keyword(s):  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Intramolecular Hydrogen Bonding ◽  
Phenyl Acetate ◽  
Intermolecular Hydrogen Bonding ◽  
Compound C ◽  
Benzene Rings ◽  
Intramolecular Hydrogen

The title compound, C15H13Cl2NO2, exhibits intramolecular hydrogen bonding between the amino N and methoxy O atoms, and no intermolecular hydrogen bonding, contrary to previous studies. The dihedral angle between the two benzene rings is 74.99 (7)°.

Comparison of the structural motifs of acetoacetanilides and related azo pigments

2000 ◽  
Vol 56 (6) ◽  
pp. 1046-1053 ◽  
Author(s):  
Greig Chisholm ◽  
Alan R. Kennedy ◽  
Sharon Wilson ◽  
Simon J. Teat
Keyword(s):  
Hydrogen Bonding ◽  
Thermal Properties ◽  
Crystal Structures ◽  
Crystal Engineering ◽  
Intramolecular Hydrogen Bonding ◽  
Intermolecular Hydrogen Bonding ◽  
Structural Motifs ◽  
Planar Structures ◽  
Intramolecular Hydrogen

The structures of three methyl-substituted acetoacetanilides and of an azo pigment derived from one of them are presented and discussed together with a review of related known crystal structures. By considering the position of any aromatic substituents it is possible to predict whether the simple acetoacetanilides adopt planar structures with intramolecular hydrogen bonding or twisted structures featuring intermolecular hydrogen bonding. However, we find that the same crystal engineering rules cannot be applied to the related azo pigments: this is apparently due to the presence of an sp 2 atom which facilitates the adoption of planar conformations. The thermal properties of the acetoacetanilides were measured by DSC and are discussed with reference to their crystal structures.

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen
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