The explicit role of electron exchange in the hydrogen bonded molecular complexes
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26507
Abstract: We applied a set of advanced bonding descriptors to establish the hidden electron density features and binding energy characteristics of intermolecular DH∙∙∙A hydrogen bonds (OH∙∙∙O, NH∙∙∙O and SH∙∙∙O) in 150 isolated and solvated molecular complexes.… read more here.
Keywords: electron exchange; hydrogen; molecular complexes; exchange ... See more keywords
Influence of copper(II) ions on the noncovalent interactions between cytidine-5'-diphosphate or cytidine-5'-triphosphate and biogenic amines putrescine or spermidine.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of inorganic biochemistry"
DOI: 10.1016/j.jinorgbio.2018.04.003
Abstract: Potentiometric and NMR spectroscopic studies of the nucleotide (NucP)/polyamine (PA) system (where NucP = CDP, CTP, PA = putrescine or spermidine) revealed the formation of molecular complexes (NucP)(Hx+y)(PA) (where Hx+y = number of protons; x - from NucP and y -… read more here.
Keywords: putrescine spermidine; molecular complexes; influence copper; copper ions ... See more keywords
Fine-tuning of Terahertz resonances in hydrogen-bonded organic molecular complexes
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.02.002
Abstract: Abstract Novel organic molecular complexes have been designed and synthesized to obtain prominent Terahertz (THz) resonances in the low-frequency region. Intermolecular hydrogen bonds give rise to low-frequency THz resonances and hence binary organic molecular complexes… read more here.
Keywords: organic molecular; terahertz; hydrogen; molecular complexes ... See more keywords
Studies of ternary complexes formed in the biocoordination systems including copper(II) ions, polyamines and l-lysine
Sign Up to like & getrecommendations! Published in 2019 at "Polyhedron"
DOI: 10.1016/j.poly.2019.114137
Abstract: Abstract Complexation reactions of Cu(II) in the system with l -lysine as well as biogenic amines – PA (putrescine – Put, spermidine – Spd and spermine – Spm) were investigated. It was found that at… read more here.
Keywords: formed biocoordination; complexes formed; ternary complexes; studies ternary ... See more keywords
Metal-Based Linear Light Upconversion Implemented in Molecular Complexes: Challenges and Perspectives.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00685
Abstract: ConspectusThe piling up of low-energy photons to produce light beams of higher energies while exploiting the nonlinear optical response of matter was conceived theoretically around 1930 and demonstrated 30 years later with the help of… read more here.
Keywords: energy; metal based; upconversion; light upconversion ... See more keywords
Significantly increased stability of donor-acceptor molecular complexes under heterogeneous conditions: Synthesis, characterization and photosensitizing activity of a nano-structured porphyrin-Lewis acid adduct.
Sign Up to like & getrecommendations! Published in 2020 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.0c13598
Abstract: While the BF3 complexes of meso-tetra(aryl)porphyrins are readily decomposed into their components under aqueous conditions, immobilization of meso-tetrakis(N-methylpyridinium-4-yl)porphyrin (H2TMPyP) on a nanosized polymer (sodium salt of amberlyst 15, nanoAmbSO3Na) formed a water stable BF3 complex… read more here.
Keywords: bf3; nanoambso3 h2tmpyp; molecular complexes; spectroscopy ... See more keywords
Predicting ligand removal energetics in thiolate-protected nanoclusters from molecular complexes.
Sign Up to like & getrecommendations! Published in 2021 at "Nanoscale"
DOI: 10.1039/d0nr07839e
Abstract: Thiolate-protected metal nanoclusters (TPNCs) have attracted great interest in the last few decades due to their high stability, atomically precise structure, and compelling physicochemical properties. Among their various applications, TPNCs exhibit excellent catalytic activity for… read more here.
Keywords: ligand removal; removal energetics; molecular complexes; ligand ... See more keywords
Electronic analysis of hydrogen-bonded molecular complexes: the case of DNA sensed in a functionalized nanogap
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d2ra06928h
Abstract: DNA nucleotides can be interrogated by nanomaterials in order to be detected. With the aid of quantum-mechanical simulations, we unravel the intrinsic details of the electronic transport across nanoelectrodes functionalized with tiny modified diamond-like molecules.… read more here.
Keywords: molecular complexes; dna; functionalized nanogap; hydrogen bonded ... See more keywords
Determination of individual stability constants of coexisting molecular complexes formed by unresolvable isomers
Sign Up to like & getrecommendations! Published in 2018 at "Supramolecular Chemistry"
DOI: 10.1080/10610278.2018.1544370
Abstract: ABSTRACT Some biogenic substances undergo steric isomerism or tautomerism in which the isomers are unresolvable. Naturally, the isomers are expected to form molecular complexes with distinct stabilities. This paper proposes the method of determining individually… read more here.
Keywords: complexes formed; unresolvable isomers; molecular complexes; determination individual ... See more keywords
Fixing molecular complexes in BioPAX standards to enrich interactions and detect redundancies using semantic web technologies
Sign Up to like & getrecommendations! Published in 2023 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btad257
Abstract: Abstract Motivation Molecular complexes play a major role in the regulation of biological pathways. The Biological Pathway Exchange format (BioPAX) facilitates the integration of data sources describing interactions some of which involving complexes. The BioPAX… read more here.
Keywords: biopax standards; enrich interactions; fixing molecular; complexes biopax ... See more keywords
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.801426
Abstract: Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the geometrical structure of molecules and molecular complexes. The analysis of experimental IR spectra can nowadays be reliably supported by the results of quantum-chemical… read more here.
Keywords: chemistry; hydrogen bonded; spatial confinement; molecular complexes ... See more keywords