scholarly journals Ab InitioSCF-SDCI Prediction of Type II Spectra and Geometry of (ClHCl)−Hydrogen Bond Complex. I. One Dimensional Vibrational Analysis

1983 ◽  
Vol 56 (10) ◽  
pp. 2877-2888 ◽  
Author(s):  
Toshikazu Saitoh ◽  
Kazuhide Mori ◽  
Kotoku Sasagane ◽  
Reikichi Itoh
Keyword(s):  
Hydrogen Bond ◽  
Complex I ◽  
Vibrational Analysis ◽  
Type Ii ◽  
One Dimensional

scholarly journals Two New Polyiodides in the 4,4´-Bipyridinium Diiodide/Iodine System

2012 ◽  
Vol 67 (1) ◽  
pp. 5-10
Author(s):  
Guido J. Reiss ◽  
Martin van Megen
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Complex I ◽  
The Other ◽  
Cyclic Dimer ◽  
Water Molecules ◽  
Spectroscopic Methods ◽  
Halogen Bonds ◽  
One Dimensional ◽  
Hydroiodic Acid

The reaction of bipyridine with hydroiodic acid in the presence of iodine gave two new polyiodide-containing salts best described as 4,4´-bipyridinium bis(triiodide), C10H10N2[I3]2, 1, and bis(4,4´-bipyridinium) diiodide bis(triiodide) tris(diiodine) solvate dihydrate, (C10H10N2)2I2[I3]2 · 3 I2 ·2H2O, 2. Both compounds have been structurally characterized by crystallographic and spectroscopic methods (Raman and IR). Compound 1 is composed of I3 − anions forming one-dimensional polymers connected by interionic halogen bonds. These chains run along [101] with one crystallographically independent triiodide anion aligned and the other triiodide anion perpendicular to the chain direction. There are no classical hydrogen bonds present in 1. The structure of 2 consists of a complex I144− anion, 4,4´-bipyridinium dications and hydrogen-bonded water molecules in the ratio of 1 : 2 : 2. The I144− polyiodide anion is best described as an adduct of two iodide and two triiodide anions and three diiodine molecules. Two 4,4´-bipyridinium cations and two water molecules form a cyclic dimer through N-H· · ·O hydrogen bonds. Only weak hydrogen bonding is found between these cyclic dimers and the polyiodide anions.

Luminescent and magnetic bifunctional coordination complex based on a chiral tartaric acid derivative and europium

2019 ◽  
Vol 75 (9) ◽  
pp. 1220-1227 ◽  
Author(s):  
Mei-rong Han ◽  
Shao-dong Li ◽  
Ling Ma ◽  
Bang Yao ◽  
Si-Si Feng ◽  
...  
Keyword(s):  
Tartaric Acid ◽  
Complex I ◽  
Coupling Parameter ◽  
Chain Structure ◽  
Magnetic Behaviour ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Carboxylate Groups ◽  
The Eu

A new mononuclear europium complex incorporating the (+)-di-p-toluoyl-D-tartaric acid (D-H2DTTA) ligand, namely, catena-poly[tris{μ2-3-carboxy-2,3-bis[(4-methylphenyl)carbonyloxy]propanoato}tris(methanol)europium(III)], [Eu(C20H17O8)3(CH3OH)3] n , (I), has been synthesized and characterized by IR spectroscopy, elemental analysis, powder X-ray diffraction and single-crystal X-ray diffraction analysis. The structure analysis indicates that complex (I) crystallizes in the trigonal space group R3 and exhibits an infinite one-dimensional chain structure, in which the Eu3+ ion is surrounded by six O atoms from six D-HDTTA− ligands and three O atoms from three coordinated methanol molecules, thus forming a tricapped trigonal prism geometry. The D-H2DTTA ligand is partially deprotonated and adopts a μ1,6-coordination mode via two carboxylate groups to link adjacent Eu3+ ions, affording an infinite one-dimensional propeller-shaped coordination polymer chain along the c axis, with an Eu...Eu distance of 7.622 (1) Å. Moreover, C—H...π interactions lead to the formation of helical chains running along the c axis and the whole structure displays a snowflake pattern in the ab plane. The circular dichroism spectrum confirms the chirality of complex (I). The solid-state photoluminescence properties were also investigated at room temperature and (I) exhibits characteristic red emission bands derived from the Eu3+ ion (CIE 0.63, 0.32), with a reasonably long lifetime of 0.394 ms, indicating effective energy transfer from the ligand to the metal centre. In addition, a magnetic investigation reveals single-ion magnetic behaviour. The spin-orbit coupling parameter (λ) between the ground and excited states is fitted to be 360 (2) cm−1 through Zeeman perturbation. Therefore, complex (I) may be regarded as a chiral optical-magneto bifunctional material.

scholarly journals Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate

2019 ◽  
Vol 75 (6) ◽  
pp. 880-887 ◽  
Author(s):  
Rosita Diana ◽  
Angela Tuzi ◽  
Barbara Panunzi ◽  
Antonio Carella ◽  
Ugo Caruso
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Molecular Structures ◽  
Antitumoral Activity ◽  
Space Group ◽  
One Dimensional ◽  
Axis Direction ◽  
Hydrogen Bonding Pattern ◽  
Butyl Group

The title benzofuran derivatives 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF1), C19H18N2O6, and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF2), C18H16N2O7, recently attracted attention because of their promising antitumoral activity. BF1 crystallizes in the space group P\overline{1}. BF2 in the space group P21/c. The nitrophenyl group is inclined to benzofuran moiety with a dihedral angle between their mean planes of 69.2 (2)° in BF1 and 60.20 (6)° in BF2. A common feature in the molecular structures of BF1 and BF2 is the intramolecular N—H...Ocarbonyl hydrogen bond. In the crystal of BF1, the molecules are linked head-to-tail into a one-dimensional hydrogen-bonding pattern along the a-axis direction. In BF2, pairs of head-to-tail hydrogen-bonded chains of molecules along the b-axis direction are linked by O—H...Omethoxy hydrogen bonds. In BF1, the butyl group is disordered over two orientations with occupancies of 0.557 (13) and 0.443 (13).

scholarly journals Physiological relevance, localization and substrate specificity of the alternative (type II) mitochondrial NADH dehydrogenases of Ogataea parapolymorpha

2021 ◽  
Author(s):  
Hannes Juergens ◽  
Álvaro Mielgo-Gómez ◽  
Albert Godoy-Hernández ◽  
Jolanda ter Horst ◽  
Janine M. Nijenhuis ◽  
...  
Keyword(s):  
Substrate Specificity ◽  
Respiratory Chain ◽  
Complex I ◽  
Nadh Dehydrogenase ◽  
Physiological Role ◽  
Proton Pumping ◽  
Type Ii ◽  
Respiratory Chains ◽  
Alternative Type ◽  
Nadh Dehydrogenases

AbstractMitochondria from Ogataea parapolymorpha harbor a branched electron-transport chain containing a proton-pumping Complex I NADH dehydrogenase and three alternative (type II) NADH dehydrogenases (NDH2s). To investigate the physiological role, localization and substrate specificity of these enzymes, growth of various NADH dehydrogenase mutants was quantitatively characterized in shake-flask and chemostat cultures, followed by oxygen-uptake experiments with isolated mitochondria. Furthermore, NAD(P)H:quinone oxidoreduction of the three NDH2s were individually assessed. Our findings show that the O. parapolymorpha respiratory chain contains an internal NADH-accepting NDH2 (Ndh2-1/OpNdi1), at least one external NAD(P)H-accepting enzyme and likely additional mechanisms for respiration-linked oxidation of cytosolic NADH. Metabolic regulation appears to prevent competition between OpNdi1 and Complex I for mitochondrial NADH. With the exception of OpNdi1, the respiratory chain of O. parapolymorpha exhibits metabolic redundancy and tolerates deletion of multiple NADH-dehydrogenase genes without compromising fully respiratory metabolism.ImportanceTo achieve high productivity and yields in microbial bioprocesses, efficient use of the energy substrate is essential. Organisms with branched respiratory chains can respire via the energy-efficient proton-pumping Complex I, or make use of alternative NADH dehydrogenases (NDH2s). The yeast Ogataea parapolymorpha contains three uncharacterized, putative NDH2s which were investigated in this work. We show that O. parapolymorpha contains at least one ‘internal’ NDH2, which provides an alternative to Complex I for mitochondrial NADH oxidation, albeit at a lower efficiency. The use of this NDH2 appeared to be limited to carbon excess conditions and the O. parapolymorpha respiratory chain tolerated multiple deletions without compromising respiratory metabolism, highlighting opportunities for metabolic (redox) engineering. By providing a more comprehensive understanding of the physiological role of NDH2s, including insights into their metabolic capacity, orientation and substrate specificity this study also extends our fundamental understanding of respiration in organisms with branched respiratory chains.

(1R*,5R*,7R*,8S*)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methyl-2-butenyl)-8-(4-methyl-3-pentenyl)bicyclo[3.3.1]non-3-ene-2,9-dione

2007 ◽  
Vol 63 (3) ◽  
pp. o1282-o1284 ◽  
Author(s):  
Bruno Ndjakou Lenta ◽  
Diderot Tchamo Noungoue ◽  
Krishna Prasad Devkota ◽  
Patrice Aime Fokou ◽  
Silvere Ngouela ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Medicinal Plant ◽  
Chair Conformation ◽  
The Other ◽  
Aryl Group ◽  
One Dimensional ◽  
Compound C ◽  
Bicyclic System ◽  
Symphonia Globulifera

The title compound, C38H50O6, also known as guttiferone A, was isolated from the medicinal plant Symphonia globulifera. It is a benzophenone derivative where one aryl group is derivatized to give a bicyclic system which has two prenyl groups attached to the bridgehead. One of the cyclohexane rings in the bicyclic system is in a chair form, while the other has a distorted half-chair conformation. In addition to an intramolecular O—H...O hydrogen bond, intermolecular O—H...O hydrogen bonds link molecules into one-dimensional chains.

(NH4)[B3PO6(OH)3]·0.5H2O

2007 ◽  
Vol 63 (11) ◽  
pp. i185-i185 ◽  
Author(s):  
Wei Liu ◽  
Jingtai Zhao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Ammonium Ions ◽  
One Dimensional ◽  
Bond Network ◽  
Solvothermal Conditions

The title compound, ammonium catena-[monoboro-monodihydrogendiborate-monohydrogenphosphate] hemihydrate, was obtained under solvothermal conditions using glycol as the solvent. The crystal structure is constructed of one-dimensional infinite borophosphate chains, which are interconnected by ammonium ions and water molecules via a complex hydrogen-bond network to form a three-dimensional structure. The water molecules of crystallization are disordered over inversion centres, and their H atoms were not located.

Leishmania type II dehydrogenase is essential for parasite viability irrespective of the presence of an active complex I

2021 ◽  
Vol 118 (42) ◽  
pp. e2103803118
Author(s):  
Margarida Duarte ◽  
Cleide Ferreira ◽  
Gurleen Kaur Khandpur ◽  
Tamara Flohr ◽  
Jannik Zimmermann ◽  
...  
Keyword(s):  
Complex I ◽  
Nadh Dehydrogenase ◽  
Leishmania Major ◽  
Proton Translocation ◽  
Protozoan Parasite ◽  
Type I ◽  
Type Ii ◽  
Active Complex ◽  
Mitochondrial Inner Membrane ◽  
Candidate Target

Type II NADH dehydrogenases (NDH2) are monotopic enzymes present in the external or internal face of the mitochondrial inner membrane that contribute to NADH/NAD+ balance by conveying electrons from NADH to ubiquinone without coupled proton translocation. Herein, we characterize the product of a gene present in all species of the human protozoan parasite Leishmania as a bona fide, matrix-oriented, type II NADH dehydrogenase. Within mitochondria, this respiratory activity concurs with that of type I NADH dehydrogenase (complex I) in some Leishmania species but not others. To query the significance of NDH2 in parasite physiology, we attempted its genetic disruption in two parasite species, exhibiting a silent (Leishmania infantum, Li) and a fully operational (Leishmania major, Lm) complex I. Strikingly, this analysis revealed that NDH2 abrogation is not tolerated by Leishmania, not even by complex I–expressing Lm species. Conversely, complex I is dispensable in both species, provided that NDH2 is sufficiently expressed. That a type II dehydrogenase is essential even in the presence of an active complex I places Leishmania NADH metabolism into an entirely unique perspective and suggests unexplored functions for NDH2 that span beyond its complex I–overlapping activities. Notably, by showing that the essential character of NDH2 extends to the disease-causing stage of Leishmania, we genetically validate NDH2—an enzyme without a counterpart in mammals—as a candidate target for leishmanicidal drugs.

1-{[5-Fluoro-2-(trifluoromethyl)phenyl]iminomethyl}-2-naphthol

2007 ◽  
Vol 63 (3) ◽  
pp. o1407-o1408
Author(s):  
Yun-Fa Zheng ◽  
Liang-Gui Wang ◽  
Guo-Bing Yan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Schiff Base ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
Stacking Interactions ◽  
Dimensional Chain ◽  
One Dimensional ◽  
Compound C ◽  
Intramolecular Hydrogen

The title compound, C18H11F4NO, a Schiff base, has been structurally characterized. One intramolecular hydrogen bond influences the conformation of the molecule. The crystal structure is extended into a one-dimensional chain along the c axis via π–π stacking interactions.

Polysulfonylamine, CLXXXIX [1]. Weitere Beispiele für die O-Protonierung von Harnstoffen mit Di(organosulfonyl)aminen: Bildung und Kristallstrukturen von 1,1-Dimethyluroniumdi( 4-fluorbenzolsulfonyl)amid und Di(1-methylharnstoff)- hydrogen(I)-di(4-fluorbenzolsulfonyl)amid/ Polysulfonylamines, CLXXXIX. Additional Examples of the O-Protonation of Ureas by Di(organosulfonyl)amines: Formation and Crystal Structures of 1,1-Dimethyluronium Di(4-fluorobenzenesulfonyl)amide and Di(1-methylurea)hydrogen(I)Di(4-fluorobenzenesulfonyl) amide

2010 ◽  
Vol 65 (11) ◽  
pp. 1363-1371 ◽  
Author(s):  
Christoph Wölper ◽  
Alejandra Rodríguez-Gimeno ◽  
Katherine Chulvi Iborra ◽  
Peter G. Jones ◽  
Armand Blaschette
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Petroleum Ether ◽  
Crystal Structures ◽  
Monoclinic Space Group ◽  
One Dimensional ◽  
Bond Lengths ◽  
Ionic Compounds ◽  
Specific Elongation

Co-crystallization of N-methyl-substituted ureas with di(organosulfonyl)amines, (RSO2)2NH, leads unpredictably to either molecular co-crystals or, via proton transfer, to uronium salts. As a sequel to former reports, this communication describes the formation and the crystal structures of the new ionic compounds 1,1-dimethyluronium di(4-fluorobenzenesulfonyl)amide (1, monoclinic, space group P21/c, Z´ = 1) and di(1-methylurea)hydrogen(I) di(4-fluorobenzenesulfonyl)amide (2, triclinic, P1̄, Z´ = 1); both salts were obtained from dichloromethane/petroleum ether. In the structure of 2, the urea moieties of the cationic homoconjugate are connected by a very short [O-H· · ·O]+ hydrogen bond [d(O· · ·O) = 244.6(2) pm, θ (O-H· · ·O)≈170°, bridging H atom asymmetrically disordered over two positions]. The O-protonation induces a specific elongation of the C-O bond lengths to 131.2(2) pm in 1 or 129.5(2) and 127.4(2) pm in 2, as compared to literature data of ca. 126 pm for the unprotonated ureas. Both crystal structures are dominated by conventional two- and threecentre hydrogen bonds, which involve the OH and all NH donors and give rise to one-dimensional cation-anion arrays. In particular, the ionic entities of 1 are alternatingly associated into simple chains propagated by glide-plane operations parallel to the c axis, whereas the donor-richer structure of 2 displays inversion symmetric dimers of formula units, which are further hydrogen-bonded into strands propagated by translation parallel to the a axis.

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