scholarly journals Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds.

2021 ◽  
Author(s):  
Danijela S. Kretić ◽  
Jelena I. Radovanović ◽  
Dušan Ž Veljković
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Electrostatic Potential ◽  
Energetic Materials ◽  
Energetic Compounds ◽  
Positive Electrostatic Potential

Strongly positive electrostatic potential in the central areas of molecules of the energetic materials is one of the most important factors that determine the sensitivity of these molecules towards detonation....

Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Aleksandra B. Đunović ◽  
Dušan Ž Veljković
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Electrostatic Potential ◽  
Energetic Materials ◽  
Quantum Chemical ◽  
Central Area ◽  
Molecular Surface ◽  
Halogen Bonds ◽  
Positive Electrostatic Potential

Positive electrostatic potential over the central area of the molecular surface is one of the main characteristics of high energetic materials (HEM) that determines their sensitivity towards detonation. The influence...

scholarly journals The role of nitro groups in the binding of nitroaromatics to protein MOPC 315

1978 ◽  
Vol 173 (3) ◽  
pp. 713-722 ◽  
Author(s):  
P Gettins ◽  
D Givol ◽  
R A Dwek
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
High Resolution ◽  
Hydrogen Bonds ◽  
Fluorescence Quenching ◽  
Nitro Group ◽  
Protein Interactions ◽  
Chemical Shifts ◽  
Binding Constants

Two series of dinitrophenyl haptens, in which chlorine replaces one or both nitro groups, were used to investigate, by a combination of high-resolution 1H n.m.r. and fluorescence quenching, the presence of groups in the combining site of protein MOPC 315, which form hydrogen bonds to the aromatic-ring substituents of the hapten. The large differences in binding constants on successive replacement of nitro groups were shown to be due to specific hapten-substituent-protein interactions by (a) showing that there was little difference in the interaction between these haptens and 3-methylindole (a model for the residue tryptophan-93L with which the hapten stacks in protein MOPC 315), (b) proving by 1H n.m.r. that the mode of hapten binding is constant and (c) showing that the differences in Kd were consistent with the relative hydrogen-bonding capacities of chlorine and the nitro moiety. In this way it was established that each nitro group forms a hydrogen bond. Furthermore, from consideration of the 1H n.m.r. chemical shifts of several dinitrophenyl haptens and their trinitrophenyl analogues, it was shown that there is no distortion of the o-nitro group on binding to the variable fragment of protein MOPC 315.

Conformational control through co-operative nonconventional C—H...N hydrogen bonds

2021 ◽  
Vol 77 (8) ◽  
Author(s):  
Eric Bosch ◽  
Nathan P. Bowling ◽  
Shalisa M. Oburn
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Hirshfeld Surface ◽  
Design Synthesis ◽  
Synthesis And Crystal Structure

We report the design, synthesis, and crystal structure of a conjugated aryleneethynyl molecule, 2-(2-{4,5-dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine, C30H17F3N2O2, that adopts a planar rhombus conformation in the solid state. The molecule crystallizes in the space group P\overline{1}, with Z = 2, and features two intramolecular sp2 -C—H...N hydrogen bonds that co-operatively hold the arylethynyl molecule in a rhombus conformation. The H atoms are activated towards hydrogen bonding since they are situated on a trifluorophenyl ring and the H...N distances are 2.470 (16) and 2.646 (16) Å, with C—H...N angles of 161.7 (2) and 164.7 (2)°, respectively. Molecular electrostatic potential calculations support the formation of C—H...N hydrogen bonds to the trifluorophenyl moiety. Hirshfeld surface analysis identifies a self-complementary C—H...O dimeric interaction between adjacent 1,2-dimethoxybenzene segments that is shown to be common in structures containing that moiety.

scholarly journals Evidence for genuine hydrogen bonding in gold(I) complexes

2018 ◽  
Vol 116 (1) ◽  
pp. 46-51 ◽  
Author(s):  
Mathilde Rigoulet ◽  
Stéphane Massou ◽  
E. Daiann Sosa Carrizo ◽  
Sonia Mallet-Ladeira ◽  
Abderrahmane Amgoune ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Relativistic Effects ◽  
Proton Acceptor ◽  
Synthesis And Characterization ◽  
Open Question ◽  
Cationic Gold

The ability of gold to act as proton acceptor and participate in hydrogen bonding remains an open question. Here, we report the synthesis and characterization of cationic gold(I) complexes featuring ditopic phosphine-ammonium (P,NH+) ligands. In addition to the presence of short Au∙∙∙H contacts in the solid state, the presence of Au∙∙∙H–N hydrogen bonds was inferred by NMR and IR spectroscopies. The bonding situation was extensively analyzed computationally. All features were consistent with the presence of three-center four-electron attractive interactions combining electrostatic and orbital components. The role of relativistic effects was examined, and the analysis is extended to other recently described gold(I) complexes.

Structural insights into methyl- or methoxy-substituted 1-(α-aminobenzyl)-2-naphthol structures: the role of C—H...π interactions

2019 ◽  
Vol 75 (2) ◽  
pp. 189-195 ◽  
Author(s):  
Maria Annunziata M. Capozzi ◽  
Giancarlo Terraneo ◽  
Cosimo Cardellicchio
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Methoxy Group ◽  
Crystal Packing ◽  
Molecular Surface ◽  
Methyl Group ◽  
Π Interactions ◽  
Substituted 1 ◽  
Structural Insights

Aminobenzylnaphthols are a class of compounds containing a large aromatic molecular surface which makes them suitable candidates to study the role of C—H...π interactions. We have investigated the effect of methyl or methoxy substituents on the assembling of aromatic units by preparing and determining the crystal structures of (S,S)-1-{(4-methylphenyl)[(1-phenylethyl)amino]methyl}naphthalen-2-ol, C26H25NO, and (S,S)-1-{(4-methoxyphenyl)[(1-phenylethyl)amino]methyl}naphthalen-2-ol, C26H25NO2. The methyl group influenced the overall crystal packing even if the H atoms of the methyl group did not participate directly either in hydrogen bonding or C—H...π interactions. The introduction of the methoxy moiety caused the formation of new hydrogen bonds, in which the O atom of the methoxy group was directly involved. Moreover, the methoxy group promoted the formation of an interesting C—H...π interaction which altered the orientation of an aromatic unit.

Secondary ligands and the intramolecular hydrogen bonds drive photoluminescence quantum yields from aminopyrazine coordination polymers

2020 ◽  
Vol 44 (46) ◽  
pp. 20259-20266
Author(s):  
Maykon Alves Lemes ◽  
José Antônio do Nascimento Neto ◽  
Freddy Fernandes Guimarães ◽  
Lauro June Queiroz Maia ◽  
Ricardo Costa de Santana ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Coordination Polymers ◽  
Quantum Yields ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Bonding Patterns

Here the role of secondary ligands and their hydrogen bonding patterns in determining the photoluminescence quantum yields of aminopyrazine (ampyz) coordination polymers was probed.

Role of Intramolecular Hydrogen Bonds in the Intermolecular Hydrogen Bonding of Carbohydrates

1998 ◽  
Vol 102 (33) ◽  
pp. 6690-6696 ◽  
Author(s):  
F. Javier Luque ◽  
José María López ◽  
Manuela López de la Paz ◽  
Cristina Vicent ◽  
Modesto Orozco
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Intermolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen
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