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Macrocyclic chemistry : new research developments / D�aniel W. Fitzpatrick and Henry J. Ulrich, editors.

Contributor(s): Material type: TextTextSeries: Chemistry research and applications seriesPublisher: Hauppauge, N.Y. : Nova Science Publishers, c2010Description: 1 online resourceContent type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9781612092553
  • 1612092551
Subject(s): Genre/Form: Additional physical formats: Print version:: Macrocyclic chemistryDDC classification:
  • 547/.5 22
LOC classification:
  • QD400
Online resources:
Contents:
MACROCYCLIC CHEMISTRY: NEW RESEARCH DEVELOPMENTS; MACROCYCLIC CHEMISTRY: NEW RESEARCH DEVELOPMENTS; CONTENTS ; PREFACE ; TETRAAZACYCLOTETRADECANE SPECIES AS MODELS OF THE POLYAZACROWN MACROCYCLES: MOLECULAR STRUCTURE AND REORGANIZATIONS IN AQUEOUS MEDIA (PH 0-14) AS PROBED BY NMR SPECTROSCOPY AND COMPUTATIONAL METHODS -- PROBLEMS AND SOLUTIONS; ABSTRACT ; 1. INTRODUCTION -- AZACROWNS AS MULTIPURPOSE LIGANDS OR RECEPTORS (STRUCTURAL ASPECTS) ; 2. NMR SPECTROSCOPY OF TETRAAZACYCLOTETRADECANES AND STRUCTURALLY SIMILAR POLYAZA MACRORINGS.
2.1. NMR Measurements for Polyamines in Aqueous Solutions (General Remarks) 2.2. Determining Protonation Mechanisms Through NMR pH-Titration Spectroscopy ; 2.2.1. Amino protonation-induced changes in <U+0065>Xs ; 2.2.2. Use of empirical 'shielding constants' ; 2.2.3. Use of empirical 'amine shift parameters' ; 2.2.4. Similarity of pH-titration profiles (1H and 13C NMR spectra) ; 2.2.5. 13C NMR line-broadening effects; 2.3. pH-Driven Internal Dynamics in Azacrowns as Probed by the 13C T1 Rates [83]
2.4. Polyamine 3 in the Strongly Acidic Medium: a Rejection of the Working Proposal of an Active Participation of the Nitrate Anion [85] 3. COMPUTATIONAL METHODS FOR AZACROWN MACROCYCLES AND RELATED POLYPROTONATED SPECIES ; 3.1. MMX vs. OPLS-AA Force Field (Creation of Initial Molecular Models) ; 3.2. Overall Conformations of the Macrocycles Forced by Their Dynamics ; 3.3. Empirically Corrected (Linearly Scaled) DFT GIAO-based Predictions of <U+0065>Xs for Aqueous Solutions; 3.4. Behind a 'Free-Molecule' Approach ; 4. POLYAZA AND OTHER MACROCYCLES -- SOME CURRENT ACHIEVEMENTS ; 5. CONCLUSION.
ABSTRACT 1. INTRODUCTION ; 2. AN APPROXIMATE EVALUATION OF POSSIBLE INFLUENCE FACTORS ON THE INTERMOLECULAR INTERACTIONS BETWEEN CDS AND GUESTS; 3. A CAREFUL COMPARISON OF THE INCLUSION INTERACTIONS BETWEEN CDS AND A SERIES OF ANALOGUES ; 4. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL D ; 5. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL C ; 6. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL B ; 7. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL A; 8. THE DISCRIMINATION BEHAVIOR OF THE SAME GUEST TO A GROUP CDS ; 9. SEVERAL EXAMPLES OF CD INCLUSION COMPLEXES WITH STOICHIOMETRIES OTHER THAN 1:1.
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Includes bibliographical references and index.

Description based on print version record.

English.

MACROCYCLIC CHEMISTRY: NEW RESEARCH DEVELOPMENTS; MACROCYCLIC CHEMISTRY: NEW RESEARCH DEVELOPMENTS; CONTENTS ; PREFACE ; TETRAAZACYCLOTETRADECANE SPECIES AS MODELS OF THE POLYAZACROWN MACROCYCLES: MOLECULAR STRUCTURE AND REORGANIZATIONS IN AQUEOUS MEDIA (PH 0-14) AS PROBED BY NMR SPECTROSCOPY AND COMPUTATIONAL METHODS -- PROBLEMS AND SOLUTIONS; ABSTRACT ; 1. INTRODUCTION -- AZACROWNS AS MULTIPURPOSE LIGANDS OR RECEPTORS (STRUCTURAL ASPECTS) ; 2. NMR SPECTROSCOPY OF TETRAAZACYCLOTETRADECANES AND STRUCTURALLY SIMILAR POLYAZA MACRORINGS.

2.1. NMR Measurements for Polyamines in Aqueous Solutions (General Remarks) 2.2. Determining Protonation Mechanisms Through NMR pH-Titration Spectroscopy ; 2.2.1. Amino protonation-induced changes in <U+0065>Xs ; 2.2.2. Use of empirical 'shielding constants' ; 2.2.3. Use of empirical 'amine shift parameters' ; 2.2.4. Similarity of pH-titration profiles (1H and 13C NMR spectra) ; 2.2.5. 13C NMR line-broadening effects; 2.3. pH-Driven Internal Dynamics in Azacrowns as Probed by the 13C T1 Rates [83]

2.4. Polyamine 3 in the Strongly Acidic Medium: a Rejection of the Working Proposal of an Active Participation of the Nitrate Anion [85] 3. COMPUTATIONAL METHODS FOR AZACROWN MACROCYCLES AND RELATED POLYPROTONATED SPECIES ; 3.1. MMX vs. OPLS-AA Force Field (Creation of Initial Molecular Models) ; 3.2. Overall Conformations of the Macrocycles Forced by Their Dynamics ; 3.3. Empirically Corrected (Linearly Scaled) DFT GIAO-based Predictions of <U+0065>Xs for Aqueous Solutions; 3.4. Behind a 'Free-Molecule' Approach ; 4. POLYAZA AND OTHER MACROCYCLES -- SOME CURRENT ACHIEVEMENTS ; 5. CONCLUSION.

ABSTRACT 1. INTRODUCTION ; 2. AN APPROXIMATE EVALUATION OF POSSIBLE INFLUENCE FACTORS ON THE INTERMOLECULAR INTERACTIONS BETWEEN CDS AND GUESTS; 3. A CAREFUL COMPARISON OF THE INCLUSION INTERACTIONS BETWEEN CDS AND A SERIES OF ANALOGUES ; 4. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL D ; 5. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL C ; 6. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL B ; 7. REPRESENTATIVE INCLUSION SYSTEMS IN LEVEL A; 8. THE DISCRIMINATION BEHAVIOR OF THE SAME GUEST TO A GROUP CDS ; 9. SEVERAL EXAMPLES OF CD INCLUSION COMPLEXES WITH STOICHIOMETRIES OTHER THAN 1:1.

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