Combined effect of linear and nonlinear dipole-dipole interactions on the electronic spectra of van der Waals complexes in solutions

Bakhshiev, N. G.

doi:10.1134/s0030400x06090098

Cited by 14 publications

(15 citation statements)

References 4 publications

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“…When the hydrocarbon chain is highly ordered (trans-zigzag conformation), the bands due to CH 2 symmetric and antisymmetric modes appear at around 2850 and 2920 cm −1 , respectively. If gauche conformers (conformational disorder) are induced in the alkyl chains, these bands shift to higher frequencies. − …”

Section: Resultsmentioning

confidence: 99%

The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study

et al. 2010

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The two new p-tert-butylcalix[4]arene derivatives described here bear one or two nalidixic acid arms linked to the lower calixarene rim via the quinolone carboxylate moiety. These derivatives were synthesized in order to investigate two important features of molecules conceived as potential antibiotics, namely, metal cation complexation and interfacial properties, and the way in which they interrelate. The properties of the calixarene derivatives were studied in monomolecular films spread on pure water and on aqueous subphases containing biologically relevant mono- and divalent metal cations. These systems were examined via surface pressure and surface electrical potential measurements, polarization modulation infrared reflection absorption spectroscopy, and molecular modeling. Molecular modeling shows that important differences exist, first, between the structure and stability of the complexes formed with the two derivatives and, second, between their mono- and dication complexes. Correlating the properties of the monolayers with those of the modeled molecules lets us propose that the derivatives bearing one or two nalidixic pending arms form preferentially inter- and intramolecular complexes, respectively. The results obtained in this study indicate that a possible biological role of the nalidixic arms grafted on the calixarene crown may be revealed upon cation complexation.

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Section: Resultsmentioning

confidence: 99%

The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study

et al. 2010

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show abstract

“…When the hydrocarbon chain is highly ordered (trans-zigzag conformation), the bands due to CH 2 symmetric and antisymmetric modes appear at around 2850 and 2920 cm –1 , respectively. If gauche conformers (conformational disorder) are induced in the alkyl chains, these bands shift to higher frequencies. − The methylene stretching region of the pure DMPE film revealed the symmetric and antisymmetric stretching vibrations at 2851 and 2920 cm –1 , as shown in Figure A and B, respectively. The wavenumber values obtained indicate that in a pure phospholipid monolayer the alkyl chains are well packed and highly orderedthat is, the conformation is all- trans .…”

Section: Results and Discussionmentioning

confidence: 96%

Molecular Organization of Nalidixate Conjugated Calixarenes in Bacterial Model Membranes Probed by Molecular Dynamics Simulation and Langmuir Monolayer Studies

Korchowiec

Gorczyca

et al. 2015

J. Phys. Chem. B

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Two p-tert-butylcalix[4]arene derivatives bearing one or two nalidixic acid groups connected to the lower rim of p-tert-butylcalix[4]arene through the propylenic spacer were studied upon interaction with model bacterial membranes. Indeed, these derivatives were developed recently as new macrocyclic antibiotic carriers for antibacterial therapy. To obtain molecular level information about the interaction between the calixarene conjugates and a membrane lipid, atomistic molecular dynamics simulation, as well as surface pressure, surface potential, polarization modulation infrared reflection-absorption spectroscopy, and Brewster angle microscopy studies of 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE)-calixarene derivative films were performed. The results obtained indicate that the interaction between the calixarene derivatives and DMPE occurs via the phosphate and carbonyl groups present in the lipid. Although both calixarene derivatives increase the chain tilt and conformational disordering of the DMPE molecules, these effects are more important in the case of the monosubstituted derivative. Importantly, the two derivatives have an opposite impact on hydration of the phosphoglyceride polar head.

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“…In the case of homogeneous solutions, the contribution of dispersion forces to the total energy in the considered macroscopic subsystem can be obtained by integrating relation [3]:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…The higher the polarizability difference in the electronic states participating to absorption phenomenon, the larger is the spectral shifts caused by dispersion forces in a given non-polar solvent [3,4].…”

Section: Introductionmentioning

confidence: 99%

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Excited state molecular polarizability estimated by solvatochromic means

Benchea¹,

Babusca²,

Morosanu³

et al. 2017

AIP Conference Proceedings

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Abstract. There are few methods for determining the electro-optical parameters in excited molecular states. Between them, the solvent influence on the electronic (absorption or fluorescence) spectra of organic molecules offer the possibility to estimate the excited state dipole moment and/or polarizability by multiple linear regression between the spectral shifts and solvent macroscopic parameters. A comparative study of the polarizability values determined by spectral means for some benzene derivatives in excited states is made in this paper.

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Combined effect of linear and nonlinear dipole-dipole interactions on the electronic spectra of van der Waals complexes in solutions

Cited by 14 publications

References 4 publications

The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study

The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study

Molecular Organization of Nalidixate Conjugated Calixarenes in Bacterial Model Membranes Probed by Molecular Dynamics Simulation and Langmuir Monolayer Studies

Excited state molecular polarizability estimated by solvatochromic means

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