Raman and SERS Investigations of Pharmaceuticals (eBook)

Preface 5
About the Authors 6
Contents 9
Abbreviations 12
1 Introduction 13
References 17
2 Fundamentals of Infrared and Raman Spectroscopy, SERS, and Theoretical Simulations 21
2.1 Vibrations of Molecules 21
2.2 Infrared Spectroscopy 24
2.2.1 Basics 24
2.2.2 FT-Infrared Measurements 27
2.3 Raman Spectroscopy 28
2.3.1 Basics 28
2.3.2 FT-Raman Measurements 30
2.4 Surface-Enhanced Raman Spectroscopy 30
2.4.1 Basics 30
2.4.2 Mechanisms of Surface Enhancement 31
2.4.3 SERS-Active Substrates 33
2.4.4 SERS Measurements 36
2.5 Theoretical Simulations 37
2.5.1 Molecular Mechanics and Electronic Structure Methods 37
2.5.2 The Simulation Model 38
2.5.3 DFT Methods 39
2.5.4 The Basis Set 40
2.5.5 Computational Details 41
References 42
3 Tranquilizers and Sedatives 49
3.1 Phenothiazine Derivatives 49
3.1.1 Vibrational Analysis 50
3.1.2 Adsorption on the Silver Surface 58
3.1.3 Conclusions 67
3.2 Anthranil 68
3.2.1 Vibrational Analysis 69
3.2.2 Adsorption on the Silver Surface 71
3.2.3 Conclusions 78
References 78
4 Anti-Inflammatory Drugs 81
4.1 Diclofenac Sodium 81
4.1.1 Vibrational Analysis 83
4.1.2 Adsorption on the Silver Surface 89
4.1.3 Conclusions 94
4.2 Diclofenac Sodium – ß-Cyclodextrin Complex 95
4.2.1 Vibrational Analysis 95
4.2.2 Adsorption on the Silver Surface 102
4.2.3 Conclusions 105
References 106
5 Molecules with Antibacterial Properties 109
5.1 Potassium Benzylpenicillin 109
5.1.1 Vibrational Analysis 110
5.1.2 Adsorption on the Silver Surface 116
5.1.3 Conclusions 121
5.2 Trihydrate Amoxicillin 122
5.2.1 Vibrational Analysis 123
5.2.2 Adsorption on the Silver Surface 127
5.2.3 Conclusions 130
5.3 Rivanol 130
5.3.1 Vibrational Analysis 131
5.3.2 Adsorption on the Silver Surface 133
5.3.3 Conclusions 134
References 134
6 Vitamins 137
6.1 Vitamin B1 137
6.1.1 Vibrational Analysis 138
6.1.2 Adsorption on the Gold Surface 145
6.1.3 Conclusions 148
6.2 Vitamin PP 149
6.2.1 Adsorption on the Silver Surface 149
6.2.2 Conclusions 153
References 153
7 Other Molecules with Pharmacological Activity 155
7.1 2-Formylfuran Derivatives 155
7.1.1 2-Formylfuran 155
7.1.2 5-(4-Fluor-phenyl)-2-formylfuran and 5-( 4- Brom- phenyl)- 2- formylfuran 164
7.2 Quinoline Derivatives 175
7.2.1 Isoquinoline 175
7.2.2 Lepidine 181
7.3 9-Phenylacridine 188
7.3.1 Vibrational Analysis 188
7.3.2 Adsorption on the Silver Surface 191
7.3.3 Conclusions 194
References 194
8 New Developments in SERS- Active Substrates 199
References 214
9 Summary 219
Index 223