Pressure-induced emission enhancement by restricting chemical bond vibration

2021 ◽  
Author(s):  
Zhiyuan Fu ◽  
Haichao Liu ◽  
Jingyi Zhao ◽  
Xiangyu Zhang ◽  
Xiaoyan Zheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Hydrogen Bonds ◽  
Chemical Bond ◽  
Intermolecular Interactions ◽  
Chemical Bonds ◽  
Intermolecular Hydrogen Bonds ◽  
Radiative Process ◽  
Emission Enhancement ◽  
Bond Vibration

The effect of intermolecular interactions on intramolecular chemical bonds vibration and luminescence was analyzed. Enhanced intermolecular hydrogen bonds under high pressure suppresses the non-radiative process and result in emission enhancement.

Crystal structures and Hirshfeld surface analysis of four 1,4-bis(methoxyphenyl)-2,3-diazabuta-1,3-dienes: comparisons of the intermolecular interactions in related compounds

2019 ◽  
Vol 234 (1) ◽  
pp. 59-71 ◽  
Author(s):  
Ligia R. Gomes ◽  
John N. Low ◽  
Nathasha R. de L. Correira ◽  
Thais C.M. Noguiera ◽  
Alessandra C. Pinheiro ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dimensional Structure ◽  
Intermolecular Hydrogen Bonds ◽  
Π Interactions ◽  
Isomeric Compound ◽  
Related Compounds

Abstract The crystal structures of four azines, namely 1-3-bis(4-methoxyphenyl)-2,3-diaza-1,4-butadiene, 1, 1,3-bis(2,3-dimethoxyphenyl)-2,3-diaza-1,4-butadiene, 2, 1,3-bis(2-hydroxy-3-methoxyphenyl)-2,3-diaza-1,4-butadiene, 3, and 1,3-bis(2-hydroxy-4-methoxyphenyl)-2,3-diaza-1,4-butadiene, 4, are reported. Molecules of 3 and 4, and both independent molecules of 2, Mol A and Mol B, possess inversion centers. The central C=N–N=C units in each molecule is planar with an (E,E) conformation. The intermolecular interactions found in the four compounds are C–H···O, C–H–N, C–H---π and π---π interactions. However, there is no consistent set of intermolecular interactions for the four compounds. Compound, 1, has a two-dimensional undulating sheet structure, generated from C–H···O and C–H···N intermolecular hydrogen bonds. The only recognized intermolecular interaction in 2 is a C–H···O hydrogen bond, which results in a zig-zag chain of alternating molecules, Mol A and Mol B. While 3 forms a puckered sheet of molecules, solely via C–H···π interactions, its isomeric compound, 4, has a more elaborate three-dimensional structure generated from a combination of C–H···O hydrogen bonds, C–H···π and π···π interactions. The findings in this study, based on both PLATON and Hirshfeld approaches, for the four representative compounds match well the reported structural findings in the literature of related compounds, which are based solely on geometric parameters.

Effects of Complexation on the Glass Transition Temperature of Polymers

1990 ◽  
Vol 215 ◽  
Author(s):  
Michael F. Roberts ◽  
Samson A. Jenekhe
Keyword(s):  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Lewis Acid ◽  
Dominant Effect ◽  
Intermolecular Hydrogen Bonds ◽  
Aromatic Polyamides ◽  
Rigid Chain

AbstractThe effects of Lewis acid complexation on the glass transition temperature (Tg) of several polymers with strong intermolecular interactions was investigated. The decrease in the Tg due to GaCl3 complexation of aliphatic and aromatic polyamides was 40–600° C and 148° C, respectively, and was shown to originate from scission of the intermolecular hydrogen bonds. The reduction in the Tg due to GaCl3 complexation of rigid–chain polymers was greater that 325° C and can be explained by the mitigation of the otherwise strong van der Waals forces in the pristine polymers. Thus, the dominant effect of intermolecular interactions on the Tg of several polymers has been probed by Lewis acid complexation.

scholarly journals Stoichiometric analysis of competing intermolecular hydrogen bonds using infrared spectroscopy

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23481-23488 ◽  
Author(s):  
Ian Seungwan Ryu ◽  
Xiaohui Liu ◽  
Ying Jin ◽  
Jirun Sun ◽  
Young Jong Lee
Keyword(s):  
Infrared Spectroscopy ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Infrared Spectra ◽  
Quantitative Information ◽  
Intermolecular Hydrogen Bonds ◽  
Stoichiometric Analysis

Stoichiometric analysis of infrared spectra from UDMA and TEG-DVBE mixtures provides quantitative information on competing hydrogen bonds and intermolecular interactions in equilibrium.

Investigation of electronic and vibrational properties of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate under high-pressure conditions

2021 ◽  
Vol 23 (12) ◽  
pp. 7442-7448
Author(s):  
Junyu Fan ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
High Pressure ◽  
Hydrogen Bonds ◽  
Electronic Properties ◽  
Structural Transformation ◽  
Vibrational Properties ◽  
Intermolecular Hydrogen Bonds

The vibrational and electronic properties of TKX-50 reveal the enhanced intermolecular hydrogen bonds cause the change of intramolecular geometry of TKX-50, thereby triggering possible structural transformation.

scholarly journals The synthesis, crystal structure and Hirshfeld analysis of 4-(3,4-dimethylanilino)-N-(3,4-dimethylphenyl)quinoline-3-carboxamide

2020 ◽  
Vol 76 (2) ◽  
pp. 201-207
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernanda Borges ◽  
Alexandra Gaspar ◽  
Francesco Mesiti
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Pyridine Ring ◽  
Hirshfeld Surface ◽  
Intermolecular Hydrogen Bonds ◽  
Pyramidal Geometry ◽  
Hirshfeld Analysis ◽  
Lattice Energies

The structure of the title quinoline carboxamide derivative, C26H25N3O, is described. The quinoline moiety is not planar as a result of a slight puckering of the pyridine ring. The secondary amine has a slightly pyramidal geometry, certainly not planar. Both intra- and intermolecular hydrogen bonds are present. Hirshfeld surface analysis and lattice energies were used to investigate the intermolecular interactions.

Elastic properties of liquid and glassy propane-based alcohols under high pressure: the increasing role of hydrogen bonds in a homologous family

2019 ◽  
Vol 21 (5) ◽  
pp. 2665-2672 ◽  
Author(s):  
E. L. Gromnitskaya ◽  
I. V. Danilov ◽  
A. G. Lyapin ◽  
V. V. Brazhkin
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Hydrogen Bonds ◽  
Elastic Properties ◽  
Intermolecular Interactions ◽  
Insight Into

Elastic properties and equation of state of propane-based alcohols under pressure provide new insight into the role of hydrogen bonds in intermolecular interactions.

Influence of pressure on the lengths of chemical bonds

2003 ◽  
Vol 59 (4) ◽  
pp. 439-448 ◽  
Author(s):  
I. David Brown ◽  
Peter Klages ◽  
Aniceta Skowron
Keyword(s):  
High Pressure ◽  
Chemical Bond ◽  
Force Constant ◽  
Effective Charge ◽  
Unknown Parameter ◽  
High Symmetry ◽  
Chemical Bonds ◽  
Bond Force ◽  
Structure Determinations ◽  
Bond Valence Parameter

An expression to describe the force that a chemical bond exerts on its terminal atoms is proposed, and is used to derive expressions for the bond force constant and bond compressibility. The unknown parameter in this model, the effective charge on the atoms that form the bond, is determined by comparing the derived force constants with those obtained spectroscopically. The resultant bond compressibilities are shown to generally agree well with those determined from high-pressure structure determinations and from the bulk moduli of high-symmetry structures. Bond valences can be corrected for pressure by recognizing that the bond-valence parameter, R 0, changes with pressure according to the equation{\rm d}R_0/{\rm d}P = 10^{-4} R_0^4/(1/B-2/R_0)\; \rm{\AA\,\,GPa}^{-1}

Advances in the Understanding of the Cannabinoid Receptor 1 – Focusing on the Inverse Agonists Interactions

2019 ◽  
Vol 26 (10) ◽  
pp. 1908-1919 ◽  
Author(s):  
Silvana Russo ◽  
Walter Filgueira De Azevedo
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Cannabinoid Receptor ◽  
Structural Information ◽  
New Drugs ◽  
Crystallographic Structure ◽  
Complex Structures ◽  
Cannabinoid Receptor 1 ◽  
Intermolecular Hydrogen Bonds ◽  
Inverse Agonists

Background: Cannabinoid Receptor 1 (CB1) is a membrane protein prevalent in the central nervous system, whose crystallographic structure has recently been solved. Studies will be needed to investigate CB1 complexes with its ligands and its role in the development of new drugs. Objective: Our goal here is to review the studies on CB1, starting with general aspects and focusing on the recent structural studies, with emphasis on the inverse agonists bound structures. Methods: We start with a literature review, and then we describe recent studies on CB 1 crystallographic structure and docking simulations. We use this structural information to depict protein-ligand interactions. We also describe the molecular docking method to obtain complex structures of CB 1 with inverse agonists. Results: Analysis of the crystallographic structure and docking results revealed the residues responsible for the specificity of the inverse agonists for CB 1. Most of the intermolecular interactions involve hydrophobic residues, with the participation of the residues Phe 170 and Leu 359 in all complex structures investigated in the present study. For the complexes with otenabant and taranabant, we observed intermolecular hydrogen bonds involving residues His 178 (otenabant) and Thr 197 and Ser 383 (taranabant). Conclusion: Analysis of the structures involving inverse agonists and CB 1 revealed the pivotal role played by residues Phe 170 and Leu 359 in their interactions and the strong intermolecular hydrogen bonds highlighting the importance of the exploration of intermolecular interactions in the development of novel inverse agonists.

3-(4-Methoxyanilino)isobenzofuran-1(3H)-one

2006 ◽  
Vol 62 (5) ◽  
pp. o1882-o1883
Author(s):  
Mustafa Odabaşoğlu ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Ring Motif

Crystals of the title compound, C15H13NO3, are stabilized by N—H...O intermolecular hydrogen bonds and two C—H...π intermolecular interactions. The N—H...O hydrogen bonds generate an R 2 2(12) ring motif and the phthalide part of the molecule is planar. The dihedral angle between the phthalide group and the benzene ring is 71.18 (5)°.

A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] Disulfide Solvated with Dimethylsulfoxide

2012 ◽  
Vol 9 (2) ◽  
pp. 87
Author(s):  
Mohd Abdul Fatah Abdul Manan ◽  
M. Ibrahim M. Tahir ◽  
Karen A. Crouse ◽  
Fiona N.-F. How ◽  
David J. Watkin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Site Occupancy ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Crystallographic Study ◽  
Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1, Z = 2, V = 1839 .42( 18) A3 and unit cell parameters a= 11. 0460( 6) A, b = 13 .3180(7) A, c=13. 7321 (8) A, a = 80.659(3 )0, b = 69 .800(3 )0 and g = 77 .007 (2)0 with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and 0130/0131 [site occupancy factor 0.3965/0.6035]. The C22-S2 l and C 19-S20 bond distances of 1. 779(7) A and 1. 788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and CI 9-Nl 8] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35···O16 formed between the two molecules and N28-H281 ···O130, N28-H281 ···O131 and C4 l-H4 l l ···O 131 with the solvent molecule.

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