Investigation of C–H…OC and N–H…OC hydrogen-bonding interactions in crystalline thymine by DFT calculations of O-17, N-14 and H-2 NQR parameters

2007 ◽  
Vol 125 (2-3) ◽  
pp. 411-415 ◽  
Author(s):  
Mahmoud Mirzaei ◽  
Nasser L. Hadipour ◽  
Kamran Ahmadi
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Hydrogen Bonding Interactions ◽  
Nqr Parameters

Competition between coordination bonds and hydrogen bonding interactions in solvatomorphs of copper(II), cadmium(II) and cobalt(II) complexes with 2,2′-bipyridyl and acetate

2019 ◽  
Vol 234 (2) ◽  
pp. 119-128 ◽  
Author(s):  
José Antônio do Nascimento Neto ◽  
Cameron Capeletti da Silva ◽  
Leandro Ribeiro ◽  
Ana Karoline Silva Mendanha Valdo ◽  
Felipe Terra Martins
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Organic Molecules ◽  
Energy Difference ◽  
Water Molecules ◽  
Coordination Numbers ◽  
Lattice Water ◽  
Hydrogen Bonding Interactions ◽  
Metal Organic ◽  
Coordination Bonds

Abstract The delicate balance among conformation, coordination bonds and hydrogen bonding has been probed in solvatomorphs of known metal-organic molecules synthesised from copper(II), cadmium(II) and cobalt(II) with acetate (OAc) and 2,2′-bipyridine (bipy). The Cu(OAc)2(bipy) complex, isolated as a pentahydrate, has the acetate ligands oriented to opposite sides of the coordination square plane. DFT calculations show the energy difference between this structure and a syn form amount to approximately 16 kJ/mol. The presence of lattice water enables the formation of O–H···O hydrogen bonds with the acetate ligands. Different coordination numbers and energies are found as a function of the number of water molecules co-crystallising in the Cd(OAc)2(bipy)(OH2)·3H2O and [Co(OAc)(bipy)2](OAc)·3H2O complexes.

scholarly journals Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3370 ◽  
Author(s):  
Tiddo J. Mooibroek
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Interaction Energy ◽  
Weak Interaction ◽  
Systematic Evaluation ◽  
Methyl Groups ◽  
Interaction Energies ◽  
Hydrogen Bonding Interactions ◽  
Carbon Bonding

A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X–CH3 can be weakly directional in the solid state (P ≤ 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (≤ –1.5 kcal·mol−1) of typical charge neutral adducts such as [Me3N-CH3···OH2] (2a). The interaction energy is enhanced to ≤–5 kcal·mol−1 when X is more electron withdrawing such as in [O2N-CH3··O=Cdme] (20b) and to ≤18 kcal·mol−1 in cationic species like [Me3O+-CH3···OH2]+ (8a).

Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism

RSC Advances ◽  
2015 ◽  
Vol 5 (89) ◽  
pp. 72923-72936 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Mojtaba Shamsipur ◽  
Mahdi Saeedi ◽  
Mehdi Ardalani ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Dft Calculations ◽  
Coordination Compounds ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Transfer Mechanism ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Chelidamic Acid

Five new coordination compounds derived from chelidamic acid and amines have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

scholarly journals Impacts of hydrogen bonding interactions with Np(v/vi)O2Cl4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

2020 ◽  
Vol 49 (20) ◽  
pp. 6854-6866 ◽  
Author(s):  
Mikaela M. Pyrch ◽  
Jennifer L. Bjorklund ◽  
James M. Williams ◽  
Daniel L. Parr IV ◽  
Sara E. Mason ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Computational Analysis ◽  
Cyclic Voltammograms ◽  
Redox Behavior ◽  
Hydrogen Bonding Interactions ◽  
Solid State Materials

Crystallization of neptunyl(v) tetrachlorides over neptunyl(vi) species occurs simultaneously with charge assisted hydrogen bonding in our solid state materials, which we explored by DFT calculations, cyclic voltammograms, and Raman spectroscopy.

scholarly journals Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4789-4796 ◽  
Author(s):  
Snehasish Thakur ◽  
Michael G. B. Drew ◽  
Antonio Franconetti ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Computational Tool ◽  
Hydrogen Bonding Interactions ◽  
Solid State Structures

Four vanadyl Schiff base complexes have been prepared and characterized. Energies of supramolecular interactions in complexes 1, 2 and 3 were estimated using DFT calculations, and further corroborated with NCI plot index computational tool.

DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine

2012 ◽  
Vol 11 (4) ◽  
pp. 275-284 ◽  
Author(s):  
Zahra Shariatinia ◽  
Mauricio F. Erben ◽  
Carlos O. Della Védova
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Hydrogen Bonding Interactions

Formations of bimolecular barbituric acid complexes through hydrogen bonding interactions: DFT analyses of structural and electronic features

2021 ◽  
pp. 1-11
Author(s):  
Narjes Hajali ◽  
Afshin Taghva Manesh ◽  
Ahmad Seif
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Density Functional ◽  
Barbituric Acid ◽  
Pharmaceutical Compounds ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions ◽  
Starting Compound ◽  
Dimer Models

Formations of bimolecular barbituric acid (BA) complexes through hydrogen-bonding (HB) interactions were investigated in this work. BA has been known as a starting compound of pharmaceutical compounds developments, in which the molecular and atomic features of parent BA in homo-paring with another BA molecule were investigated here. The models were optimized to reach the stabilized structures and their properties were evaluated at the molecular and atomic scales. Density functional theory (DFT) calculations were performed to provide required information for achieving the goal of this work. Six dimer models were obtained finally according to examining all possible starting dimers configurations for involving in optimization calculations. N-H . . . O and C-H . . . O interactions were also involved in dimers formations besides participation of the X-center of parent BA in interaction. Molecular and atomic scales features were evaluated for characterizing the dimers formations. As a consequence, several configurations of BA dimers were obtained showing the importance of performing such structural analyses for developing further compounds from BA.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation

RSC Advances ◽  
2020 ◽  
Vol 10 (64) ◽  
pp. 39033-39036
Author(s):  
Ayano Awatani ◽  
Masaaki Suzuki
Keyword(s):  
Hydrogen Bonding ◽  
Cyanuric Chloride ◽  
Nucleophilic Substitutions ◽  
Hydrogen Bonding Interactions ◽  
Triazine Derivatives

Triply β-dicarbonyl-embedded 1,3,5-triazine derivatives result in formation of circular linkage of resonance-assisted hydrogen bonding interactions, which can be regarded as well-delocalized resonance hybrids.

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