Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (317 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.
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Paper type: Journal Article,
Impact factor: 2.765, 5-year impact factor: 2.794
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037038564&partnerID=40&md5=e564a5f3e08a2d31c28b7c1fe1922f65
Keywords: Quantum Mechanical Computations, Computational Methods, Continuum Mechanics, Dissociation, Paramagnetic Resonance, Ph Effects, Polarization, Potentiometers (electric Measuring Instruments), Protons, Spectroscopic Analysis, Aromatic Compounds,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, 80134 Napoli, Italy
References:
Not available.
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.765, 5-year impact factor: 2.794
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037038564&partnerID=40&md5=e564a5f3e08a2d31c28b7c1fe1922f65
Keywords: Quantum Mechanical Computations, Computational Methods, Continuum Mechanics, Dissociation, Paramagnetic Resonance, Ph Effects, Polarization, Potentiometers (electric Measuring Instruments), Protons, Spectroscopic Analysis, Aromatic Compounds,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, 80134 Napoli, Italy
References:
Not available.
Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides
The modulation induced by different solvents and by pH on the nitrogen isotropic hyperfine coupling constants (A N) of 2,2,5,5-tetramethyl-3-carboxypyrrolidine (3-carboxy-PROXYL,CP) and 2,2,6,6-tetramethyl-4-carboxypiperidine (4-carboxy-TEMPO,CT) nitroxides is studied through ab initio quantum mechanical computations and by EPR spectroscopy. The geometry of the neutral and deprotonated forms and the corresponding dissociation constants are computed by using the hybrid PBE0 functional. With these structures, accurate A N values are obtained by an integrated post-Hartree-Fock/PBE0 approach. Specific solvent effects are modeled by including a few solvent molecules (strongly bound to the solute), whereas bulk contributions are taken into account by the polarizable continuum model (PCM). Both EPR spectra and quantum mechanical computations point out that A N increases with increasing solvent polarity and, especially, H-bond ability. The A N values obtained by our computational model both for the neutral and deprotonated forms in aqueous solution are in good agreement with EPR values. On the other hand, the computed pK a values(4.97 and 5.25 for CP and CT, respectively) are significantly larger than the value reported in the literature for CP (3.4). New potentiometric and spectroscopic measurements lead to values (4 and 4.30 for CP and CT, respectively) in better agreement with quantum mechanical computations and chemical intuition. Also the calculated magnetic titration curves in aqueous solution are in quite good agreement with our new EPR curves.
The modulation induced by different solvents and by pH on the nitrogen isotropic hyperfine coupling constants (A N) of 2,2,5,5-tetramethyl-3-carboxypyrrolidine (3-carboxy-PROXYL,CP) and 2,2,6,6-tetramethyl-4-carboxypiperidine (4-carboxy-TEMPO,CT) nitroxides is studied through ab initio quantum mechanical computations and by EPR spectroscopy. The geometry of the neutral and deprotonated forms and the corresponding dissociation constants are computed by using the hybrid PBE0 functional. With these structures, accurate A N values are obtained by an integrated post-Hartree-Fock/PBE0 approach. Specific solvent effects are modeled by including a few solvent molecules (strongly bound to the solute), whereas bulk contributions are taken into account by the polarizable continuum model (PCM). Both EPR spectra and quantum mechanical computations point out that A N increases with increasing solvent polarity and, especially, H-bond ability. The A N values obtained by our computational model both for the neutral and deprotonated forms in aqueous solution are in good agreement with EPR values. On the other hand, the computed pK a values(4.97 and 5.25 for CP and CT, respectively) are significantly larger than the value reported in the literature for CP (3.4). New potentiometric and spectroscopic measurements lead to values (4 and 4.30 for CP and CT, respectively) in better agreement with quantum mechanical computations and chemical intuition. Also the calculated magnetic titration curves in aqueous solution are in quite good agreement with our new EPR curves.
Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides
Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides
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View Export to BibTeX Export to EndNote
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Impact Factor: 4.882
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (608 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (303 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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Tabbì G, Giuffrida A, Bonomo RP
* Determination Of Formal Redox Potentials In Aqueous Solution Of Copper(ii) Complexes With Ligands Having Nitrogen And Oxygen Donor Atoms And Comparisonwith Their Epr And Uv–vis Spectral Features (367 views)
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2013 Nov; 128: 137-145.
Impact Factor: 3.274
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Diana D, Di Stasi R, De Rosa L, Isernia C, D'Andrea LD, Fattorusso R
* Structural investigation of the VEGF receptor interaction with a helical antagonist peptide (436 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2013 Apr; 19(4): 214-219.
Impact Factor: 1.862
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Calce E, Monfregola L, Sandomenico A, Saviano M, De Luca S
* Fluorescence study for selecting specific ligands toward HER2 receptor: An example of receptor fragment approach (496 views)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2013 Mar; 61: 116-121.
Impact Factor: 3.432
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Merlino A, Fuchs MR, Pica A, Balsamo A, Dworkowski FSN, Pompidor G, Mazzarella L, Vergara A
* Selective X-ray-induced NO photodissociation in haemoglobin crystals: evidence from a Raman-assisted crystallographic study (389 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Jan; 69: 137-140.
Impact Factor: 7.232
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Merlino A, Fuchs MR, Pica A, Balsamo A, Dworkowski FSN, Pompidor G, Mazzarella L, Vergara A
* Selective X-Ray Induced No-Photodissociation In Hemoglobin Crystals: Evidence From A Raman Assisted-Crystallographic Study (307 views)
Acta Cryst D 69, 2013; 1: 137-140.
Impact Factor: 0
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (311 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (372 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Tarallo R, Accardo A, Falanga A, Guarnieri D, Vitiello G, Netti P, D'Errico G, Morelli G, Galdiero S
* Clickable functionalization of liposomes with the gH625 peptide from herpes simplex virus type i for intracellular drug delivery (482 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2011 Nov 4; 17(45): 12659-12668.
Impact Factor: 5.925
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Malgieri G, Zaccaro L, Leone M, Bucci E, Esposito S, Baglivo I, Del Gatto A, Russo L, Scandurra R, Pedone PV, Fattorusso R, Isernia C
* Zinc to Cadmium Replacement in the A. thaliana SUPERMAN Cys(2)His(2) Zinc Finger Induces Structural Rearrangements of Typical DNA Base Determinant Positions (454 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2011 Nov; 95(11): 801-810.
Impact Factor: 2.87
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Vitiello G, Falanga A, Galdiero M, Marsh D, Galdiero S, D'Errico G
* Lipid composition modulates the interaction of peptides deriving from herpes simplex virus type I glycoproteins B and H with biomembranes (721 views)
Bba-Gen Subjects (ISSN: 0005-2736, 0006-3002, 0925-4439), 2011 Oct; 1808(10): 2517-2526.
Impact Factor: 3.99
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Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
* Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method (336 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.
Impact Factor: 3.603
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Bonomo RP, Di Natale G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies (432 views)
Dalton T (ISSN: 1477-9226, 1477-7922, 1477-9234), 2009 Apr 14; (14): 2637-2646.
Impact Factor: 2.908
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Sinibaldi F, Fiorucci L, Patriarca A, Lauceri R, Ferri T, Coletta M, Santucci R
* Insights into cytochrome c-cardiolipin interaction. Role played by ionic strength (483 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 1; 47(26): 6928-6935.
Impact Factor: 3.379
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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (481 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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Barone V, Improta R, Rega N
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (464 views)
Acc Chem Res (ISSN: 0001-4842, 0001-4842linking), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (303 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (664 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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Aloj L, Aurilio M, Rinaldi V, D'Ambrosio L, Tesauro D, Peitl PK, Maina T, Mansi R, Von Guggenberg E, Joosten L, Sosabowski JK, Breeman WA, De Blois E, Koelewijn S, Melis M, Waser B, Beetschen K, Reubi JC, De Jong M
* The EEE project (462 views)
Proc Int Cosm Ray Conf Icrc Universidad Nacional Autonoma De Mexico, 2007; 5(HEPART2): 977-980.
Impact Factor: 0
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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (348 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (269 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Bucci E, Vitagliano L, Barone R, Sorrentino S, D'Alessio G, Graziano G
* On the thermal stability of the two dimeric forms of ribonuclease (465 views)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2005 Jul 1; 116(2): 89-95.
Impact Factor: 1.925
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Pappalardo M, Milardi D, Grasso D, La Rosa C
* Phase behaviour of polymer-grafted DPPC membranes for drug delivery systems design (306 views)
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2005 May; 80(2): 413-418.
Impact Factor: 1.425
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Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (404 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
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De Luca S, Sanseverino M, Zocchi I, Pedone C, Morelli G, Ragone R
* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (381 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
Impact Factor: 2.545
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Bonomo RP, Cucinotta V, Giuffrida A, Impellizzeri G, Magrì A, Pappalardo G, Rizzarelli E, Santoro AM, Tabbì G, Vagliasindi LI
* A re-investigation of copper coordination in the octa-repeats region of the prion protein (410 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2005 Jan 7; (1): 150-158.
Impact Factor: 3.003
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Arena G, Bonomo RP, Contino A, Sgarlata C, Spoto G, Tabbì G
* Influence of the coordination geometry on the physicochemical properties of a copper(II) complex with a tailor-made calixarene-based ligand bearing dipyridyl pendants. An ESR, UV-Vis and CV study (338 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2004 Oct 21; (20): 3205-3211.
Impact Factor: 2.926
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Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (416 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (418 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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De Luca S, Ragone R, Bracco C, Digilio G, Aloj L, Tesauro D, Saviano M, Pedone C, Morelli G
* A cyclic CCK8 analogue selective for the cholecystokinin type A receptor: design, synthesis, NMR structure and binding measurements (485 views)
Chembiochem (ISSN: 1439-7633, 1439-4227, 1439-7633electronic), 2003 Nov 7; 4(11): 1176-1187.
Impact Factor: 3.992
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (345 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (248 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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Aloj L, Panico M, Caracó C, Zannetti A, Del Vecchio S, Di Nuzzo C, Arra C, Morelli G, Tesauro D, De Luca S, Pedone C, Salvatore M
* Radiolabeling approaches for cholecystokinin B receptor imaging (534 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002; 66(6): 370-380.
Impact Factor: 2.372
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Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (428 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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Gallo P, Rossi F, Saviano M, Pedone C, Colonna G, Ragone R
Specific interaction between bovine cyclophilin A and synthetic analogues of cyclolinopeptide (406 views)
Journal Of Biochemistry (ISSN: 0021-924x), 1998 Nov; 124(5): 880-885.
Impact Factor: 2.189
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Levchenko A, Mehta B, Spengler BA, Narkar A, Fonti R, Biedler JL, Tsuruo T, Larson SM
Measurement of P-glycoprotein expression in multidrug-resistant human neuroblastoma cell lines using self-competitive binding assay (289 views)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic, 0003-2697linking), 1996 May 1; 236(2): 338-343.
Impact Factor: 2.017
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46 Records (43 excluding Abstracts).
Total impact factor: 181.634 (172.275 excluding Abstracts).
Total 5 year impact factor: 201.218 (191.912 excluding Abstracts).
Total impact factor: 181.634 (172.275 excluding Abstracts).
Total 5 year impact factor: 201.218 (191.912 excluding Abstracts).
317 views. Last view on Tuesday 07 November 2023, 3:26:39
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