Contents & References of Theoretical study of 8-Hydroxyquinoline with fullerenes and carbon nanotubes as drug delivery nanocarriers
List:
Title
Chapter One: Nanotechnology. 1
1-1) Introduction. 2
1-2) History of nanotechnology. 2
1-3) transformations of carbon. 3
1-3-1) Graphite: 3
1-3-2) Diamond: 4
1-3-3) Carbon nanotube (CNT): 4
1-3-4) Fullerenes: 5
1-4) Nanotubes 5
1-4-1) Types of single-walled nanotubes 6
1-4-1-1) Chair-type carbon nanotube. 6
1-4-1-2) zigzag carbon nanotube. 7
1-4-1-3) chiral or asymmetric nanotube. 7
1-5) Physical and chemical properties of nanotubes 8
1-6) Synthesis methods of carbon nanotubes. 9
1-6-1) Electric arc method. 9
1-6-2) Laser evaporation method. 10
1-6-3) Chemical vapor deposition (CVD) 10
1-7) Application of nanotubes 11
1-7-1) Application of nanotubes in medicine (drug delivery) 11
1-7-2) Application of nanotubes in cancer diagnosis and treatment. 12
1-7-3) Application of nanotubes in composites 12
1-7-4) Application of nanotubes in electronics. 13
1-7-5) Application of nanotubes in the construction industry. 14
1-8) fullerenes 14
1-9) properties of fullerenes 15
1-10) application of fullerenes 16
1-10-1) application of photonics. 17
1-10-2) reinforcing composites 17
1-10-3) drug delivery. 17
1-11) Production methods of fullerenes 17
1-12) 8-Hydroxyquinoline. 18
1-12-1) Medical application. 18
1-12-2) Application of 8-HQ in agriculture. 19
1-12-3) Application of 8-HQ in polymer engineering industry. 19
Chapter Two: Computational Chemistry. 20
2-1) Introduction. 21
2-2) Informatics Chemistry. 21
2-3) molecular mechanics. 22
2-4) Electronic structure methods. 23
2-4-1) Semi-empirical methods 23
2-4-2) Initial methods. 24
2-5) Gusin. 24
2-6) Gaussian calculation methods. 25
2-6-1) Harter Fack self-consistent field method (HF) 25
2-6-2) Density functional theory (DFT) 27
2-6-3) basis sets. 28
2-7) Nuclear Independent Chemical Shift (NICS) 31
2-8) Analysis of Natural Bond Orbital (NBO) 33
2-9) HOMO and LUMO. 33
2-10) Polarizability - hardness and softness. 35
2-11) Comparison and interpretation of atomic charge calculations. 36
Chapter three: working method and calculations. 37
3-1) Work method 38
3-2) Connection energy. 54
3-3) Atomic charges. 55
3-4) Dipole moment. 59
3-5) Link length. 61
3-6) angle calculations. 63
3-7) fundamental properties. 66
3-7-1) checking the values ??of ionization energy (I) 67
3-7-2) checking the values ??of electron demand (A) 68
3-7-3) checking the values ??of chemical potential ( ) 68
3-7-4) checking the values ??of hardness (?) and softness (?) 68
3-8) the gap between HOMO and LUMO 69
Discussion and conclusion. 93
Sources: 94
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