Theoretical Characterization of Hydrogen Bonding Interactions between RCHO (R = H, CN, CF3, OCH3, NH2) and HOR′(R′ = H, Cl, CH3, NH2, C(O)H, C6H5)

Abstract

In this work, density functional theory and ab initio molecular orbital calculations were used to investigate the hydrogen bonded complexes of type RCHO· · · HOR (R = H, CN, CF 3 , OCH 3 , NH 2 ; R = H, Cl, CH 3 , NH 2 , C(O)H, C 6 H 5 ) employing 6-31++g** and cc-pVTZ basis sets. Thus, the present work considers how the substituents at both the hydrogen bond donor and acceptor affect the hydrogen bond strength. From the analysis, it is reflected that presence of -OCH 3 and -NH 2 substituents at RCHO greatly strengthen the stabilization energies, while -CN and -CF 3 decrease the same with respect to HCHO as hydrogen bond acceptor. The highest stabilization results in case of (H 2 N)CHO as hydrogen bond acceptor. The variation of the substituents at -OH functional group also influences the strength of hydrogen bond; nearly all the substituents increase the stabilization energy relative to HOH. The analysis of geometrical parameters; proton affinities, charge transfer, electron delocalization studies have been carried out.

Synthesis, antitumor activity evaluation, and DNA‐binding study of coumarin‐based agents

“…This study focused on developing novel derivatives with coumarin nucleus through diverse structural modifications at position 6 aiming to obtain promising hits as antitumor agents. Two strategies were employed to synthesize those novel compounds including imine linkage with un‐/substituted aromatic ring and amide linkage with various aromatic and/or heterocyclic rings with reported antitumor activity like thiadiazole . The DNA binding ability of the synthesized compounds was evaluated using selected dyes with different DNA binding mechanisms in a challenging displacement assay.…”

Electrochemical Degradation of Congo Red from Aqueous Solution: Role of Graphite Anode as Electrode Material

“…Most of the azo dyes are not oxidized by conventional physical and biological treatments, because of their complex molecular structures and large sizes [6][7]. Congo red [1-napthalenesulfonic acid, 3,3′-(4,4′-biphenylene bis(azo))bis (4-amino-) disodium salt] is a benzidine-based anionic diazo dye, known to metabolize to benzidine, a carcinogen [8][9]. Congo red mainly occurs in effluents discharged from wood pulp, paper, cotton textile and leather industries, during dyeing operation; about 20 % of it is left in the wastewater.…”

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

“…The MESP is found to be a powerful tool for studying molecular surfaces. [58][59][60] In this study, the MESP calculations demonstrated the negative potential at cyclopropane bonds which is responsible for the interaction with electropositive Li + ions. The change in V min values upon addition of each Li + ion indicates the depletion of electron density on other cyclopropane bonds.…”

“…The MESP is found to be a powerful tool for studying molecular surfaces . In this study, the MESP calculations demonstrated the negative potential at cyclopropane bonds which is responsible for the interaction with electropositive Li + ions.…”