Charge-assisted hydrogen bond and nitrile⋯nitrile interaction directed supramolecular associations in Cu(ii) and Mn(ii) coordination complexes: anticancer, hematotoxicity and theoretical studies

2020 ◽  
Vol 44 (14) ◽  
pp. 5473-5488 ◽  
Author(s):  
Pranay Sharma ◽  
Anshuman Gogoi ◽  
Akalesh K. Verma ◽  
Antonio Frontera ◽  
Manjit K. Bhattacharyya
Keyword(s):  
Hydrogen Bond ◽  
Coordination Complexes ◽  
Theoretical Studies ◽  
Anticancer Activities ◽  
Supramolecular Associations

Charge-assisted H-bonds and nitrile⋯nitrile interactions directed assemblies in Cu(ii) and Mn(ii) complexes have been analyzed by MEP surface and NCI plot index. Anticancer activities and hematotoxictiy have been investigated.

Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes

2019 ◽  
Vol 48 (43) ◽  
pp. 16222-16232 ◽  
Author(s):  
Ivan Kodrin ◽  
Mladen Borovina ◽  
Luka Šmital ◽  
Jesús Valdés-Martínez ◽  
Christer B. Aakeröy ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Coordination Complexes ◽  
Hydrogen Bond Acceptor

Molecular electrostatic potential values (MEP) at competing hydrogen-bond acceptor sites provided guidelines for predicting supramolecular connectivity in a set of Cu(ii) acac-based complexes.

Evaluation of N—H...S and N—H...π interactions inO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies

2018 ◽  
Vol 74 (7) ◽  
pp. 847-855 ◽  
Author(s):  
Elham Torabi Farkhani ◽  
Mehrdad Pourayoubi ◽  
Mohammad Izadyar ◽  
Pavel V. Andreev ◽  
Ekaterina S. Shchegravina
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Theoretical Studies ◽  
Functional Theory ◽  
X Ray

In the crystal structure ofO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate, C13H22NO2PS, two symmetrically independent thiophosphoramide molecules are linked through N—H...S and N—H...π hydrogen bonds to form a noncentrosymmetric dimer, withZ′ = 2. The strengths of the hydrogen bonds were evaluated using density functional theory (DFT) at the M06-2X level within the 6-311++G(d,p) basis set, and by considering the quantum theory of atoms in molecules (QTAIM). It was found that the N—H...S hydrogen bond is slightly stronger than the N—H...π hydrogen bond. This is reflected in differences between the calculated N—H stretching frequencies of the isolated molecules and the frequencies of the same N—H units involved in the different hydrogen bonds of the hydrogen-bonded dimer. For these hydrogen bonds, the corresponding charge transfers,i.e.lp (or π)→σ*, were studied, according to the second-order perturbation theory in natural bond orbital (NBO) methodology. Hirshfeld surface analysis was applied for a detailed investigation of all the contacts participating in the crystal packing.

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