scholarly journals Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes

2021 ◽  
Vol 2 (01) ◽  
pp. 103-111
Author(s):  
Dhurba Sapkota ◽  
Rajendra Parajuli
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Computational Study ◽  
Theoretical Calculations ◽  
Strong Hydrogen Bond ◽  
Geometrical Parameters ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Work First

In this work, first principles study of acetonitrile complexes (acetonitrile•••H-X, X=F, Cl, NH2, OH) has been carried out using electrostatic potential analysis, ab initio (MP2/6-311++g(2d, 2p), B3LYP/6-311++g(2d, 2p) and AIM theoretical calculations and these calculations confirm the hydrogen bonding interaction for these complexes. The geometrical parameters, binding energy and (3, -1) bond critical points confirm that HF donor is found to form strong hydrogen bond and NH3 donor is found to form weaker hydrogen bond for these complexes.

Investigation of Hydrogen Bonding Interaction between Bolaform Schiff Bases with Barbituric Acid by HPLC

2011 ◽  
Vol 356-360 ◽  
pp. 48-51
Author(s):  
Qi Tong ◽  
Ti Feng Jiao
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Liquid Chromatography ◽  
Schiff Bases ◽  
Barbituric Acid ◽  
Flexible Structure ◽  
Intermolecular Hydrogen Bonding ◽  
Acid Molecule ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

In order to investigate the intermolecular hydrogen bonding of special amphiphiles, two bolaform amphiphilic Schiff bases (GN1 and GN2) with different hydrophilic spacers were designed, and their interaction with barbituric acid were tested by liquid chromatography. The chromatographic properties showed that both the Schiff bases showed hydrogen bonding interaction with barbituric acid. In addition, the influence of various detectors was also studied on both cases. Experimental results show that the test with FLD showed better determination than other detectors. It is proposed that due to the directionality and strong matching of hydrogen bond, one barbituric acid molecule can be encapsulated into the intramolecular area of GN1, while two barbituric acid molecules were trapped into the GN2 molecule through intermolecular H-bonds for GN2 due to the long spacer and flexible structure. A rational complex mode was proposed.

scholarly journals Crystal structures and hydrogen bonding in the morpholinium salts of four phenoxyacetic acid analogues

2015 ◽  
Vol 71 (11) ◽  
pp. 1392-1396 ◽  
Author(s):  
Graham Smith ◽  
Daniel E. Lynch
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ion Pairs ◽  
Phenoxyacetic Acid ◽  
Dimensional Chain ◽  
Hydrogen Bonding Interaction ◽  
One Dimensional ◽  
Bonding Interaction ◽  
Graph Set ◽  
Dichlorophenoxy Acetic Acid

The anhydrous salts morpholinium (tetrahydro-2-H-1,4-oxazin-4-ium) phenoxyacetate, C4H10NO+·C8H7O3−, (I), morpholinium (4-fluorophenoxy)acetate, C4H10NO+·C8H6 FO3−, (II), and isomeric morpholinium (3,5-dichlorophenoxy)acetate (3,5-D), (III), and morpholinium (2,4-dichlorophenoxy)acetic acid (2,4-D), C4H10NO+·C8H5Cl2O3−, (IV), have been determined and their hydrogen-bonded structures are described. In the crystals of (I), (III) and (IV), one of the the aminium H atoms is involved in a three-centre asymmetric cation–anion N—H...O,O′R12(4) hydrogen-bonding interaction with the two carboxyl O-atom acceptors of the anion. With the structure of (II), the primary N—H...O interaction is linear. In the structures of (I), (II) and (III), the second N—H...Ocarboxylhydrogen bond generates one-dimensional chain structures extending in all cases along [100]. With (IV), the ion pairs are linked though inversion-related N—H...O hydrogen bonds [graph setR42(8)], giving a cyclic heterotetrameric structure.

Hydrogen-bond assisted, aggregation-induced emission of digitonin

RSC Advances ◽  
2015 ◽  
Vol 5 (121) ◽  
pp. 100176-100183 ◽  
Author(s):  
Meegle S. Mathew ◽  
K. Sreenivasan ◽  
Kuruvilla Joseph
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Single Bond ◽  
Hydrogen Bonding Interaction ◽  
Strong Base ◽  
Aggregation Induced Emission ◽  
Restricted Rotation ◽  
Bonding Interaction

Weakly luminescent glycoside digitonin luminesces strongly after treatment with strong base. This is attributed to the hydrogen bonding interaction between deprotonated digitonin molecules, which lead to restricted rotation around the single bond.

scholarly journals 2-[(E)-(2-Aminophenyl)iminomethyl]-5-(dimethylamino)phenol

2009 ◽  
Vol 65 (6) ◽  
pp. o1232-o1232
Author(s):  
Yan-Hong Yu ◽  
Kun Qian
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Hydrogen Bonding Interaction ◽  
Compound C ◽  
Bonding Interaction ◽  
Benzene Rings

The molecule of the title compound, C17H21N3O, displays atransconfiguration with respect to the C=N double bond. The dihedral angle between the planes of the two benzene rings is 50.96 (11)° and a strong intramolecular O—H...N hydrogen bond is present. An intermolecular N—H...O hydrogen-bonding interaction stabilizes the crystal structure.

scholarly journals Crystal structure of morpholin-4-ium cinnamate

2015 ◽  
Vol 71 (11) ◽  
pp. o850-o851 ◽  
Author(s):  
Graham Smith
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Cinnamic Acid ◽  
Torsion Angle ◽  
Chain Structure ◽  
Side Chain ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
A Chain

In the anhydrous salt formed from the reaction of morpholine with cinnamic acid, C4H10NO+·C9H7O2−, the acid side chain in thetrans-cinnamate anion is significantly rotated out of the benzene plane [C—C—C— C torsion angle = 158.54 (17)°]. In the crystal, one of the the aminium H atoms is involved in an asymmetric three-centre cation–anion N—H...(O,O′)R12(4) hydrogen-bonding interaction with the two carboxylate O-atom acceptors of the anion. The second aminium-H atom forms an inter-species N—H...Ocarboxylatehydrogen bond. The result of the hydrogen bonding is the formation of a chain structure extending along [100]. Chains are linked by C—H...O interactions, forming a supramolecular layer parallel to (01-1).

Three anilides of 2,2′-thiodibenzoic acid

2012 ◽  
Vol 68 (10) ◽  
pp. o387-o391 ◽  
Author(s):  
Madeleine Helliwell ◽  
Salma Moosun ◽  
Minu G. Bhowon ◽  
Sabina Jhaumeer-Laulloo ◽  
John A. Joule
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

The structures ofN,N′-bis(2-methylphenyl)-2,2′-thiodibenzamide, C28H24N2O2S, (Ia),N,N′-bis(2-ethylphenyl)-2,2′-thiodibenzamide, C30H28N2O2S, (Ib), andN,N′-bis(2-bromophenyl)-2,2′-thiodibenzamide, C26H18Br2N2O2S, (Ic), are compared with each other. For the 19 atoms of the consistent thiodibenzamide core, the r.m.s. deviations of the molecules in pairs are 0.29, 0.90 and 0.80 Å for (Ia)/(Ib), (Ia)/(Ic) and (Ib)/(Ic), respectively. The conformations of the central parts of molecules (Ia) and (Ib) are similar due to an intramolecular N—H...O hydrogen-bonding interaction. The molecules of (Ia) are further linked into infinite chains along thecaxis by intermolecular N—H...O interactions, whereas the molecules of (Ib) are linked into chains alongbby an intermolecular N—H...π contact. The conformation of (Ic) is quite different from those of (Ia) and (Ib), since there is no intramolecular N—H...O hydrogen bond, but instead there is a possible intramolecular N—H...Br hydrogen bond. The molecules are linked into chains alongcby intermolecular N—H...O hydrogen bonds.

Highly efficient separation of 5-hydroxymethylfurfural from imidazolium-based ionic liquids

2021 ◽  
Author(s):  
Huiyong Wang ◽  
Jingjing Cui ◽  
Yuling Zhao ◽  
Zhiyong Li ◽  
Jianji Wang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonding Interaction ◽  
Hydrogen Bond Acceptor ◽  
Efficient Separation ◽  
Highly Efficient ◽  
Bonding Interaction

The hydrogen bond acceptor ability of solvents, the interactions between the anion and cation of ILs, and the hydrogen bonding interaction of the anion with 5-HMF play important roles in the separation of 5-HMF from ILs.

Competition between the hydrogen bond and the halogen bond in a [CH3OH–CCl4] complex: a matrix isolation IR spectroscopy and computational study

2020 ◽  
Vol 22 (39) ◽  
pp. 22465-22476
Author(s):  
Dhritabrata Pal ◽  
Sumit Kumar Agrawal ◽  
Amrita Chakraborty ◽  
Shamik Chakraborty
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Computational Study ◽  
Halogen Bond ◽  
Matrix Isolation ◽  
Halogen Bonding ◽  
Bond Interaction ◽  
Bonding Interaction ◽  
Polar Mixtures

Halogen bonding interaction (X-Bond) is prevalent over hydrogen bonding (H-Bond) interaction in [CH3OH–CCl4] mixtures/clusters: consequence in polar/non-polar mixtures and/or corresponding complexes in atmosphere needs to be investigated.

Sign in / Sign up

Export Citation Format

Share Document