Fullerenes: nanochemistry, nanomagnetism, nanomedicine, nanophotonics
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Boca Raton ; London ; New York
CRC Press
2016
|
| Ausgabe: | First issued in paperback |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis Klappentext |
| Beschreibung: | xv, 312 Seiten Illustrationen, Diagramme |
| ISBN: | 9781138199057 9781439806425 |
Internformat
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Datensatz im Suchindex
| _version_ | 1804177624733319168 |
|---|---|
| adam_text | Contents
A
Preface..........................................................xi
About the author...............................................xiii
Acknowledgments..................................................xv
Chapter 1 Concepts and grounds....................................1
1.1 Why odd electrons and not n electrons?.......................1
1.2 Donor-acceptor ability as a leitmotiv of intermolecular
interaction of fullerenes...................................7
1.2.1 Energy terms of ground and excited states of a binary
complex with intense D-A interaction.................8
1.2.2 Ionic components of a D-A binary system.............11
1.3 Odd electrons approach as a basic concept of nanoscience....13
References.......................................................14
Chapter 2 Grounds of computational science of fullerenes.........17
2.1 Unrestricted broken symmetry approach: Basic relations......17
2.2 UBS approach realization in semiempirical calculation.......23
2.3 UBS HF approach testing.....................................24
2.4 UBS HF approach and fullerene nanoscience...................28
References.......................................................29
Chapter 3 Fullerene C60 in view of the unrestricted broken
symmetry Hartree-Fock approach.......................31
3.1 Introduction................................................31
3.2 Structure and symmetry......................................32
3.2.1 C60 shape symmetry: Structural experiments..........33
3.2.2 C60 shape symmetry: Quantum chemical calculations..33
3.2.3 C60 shape symmetry: Optical spectra.................37
3.2.4 Continuous symmetry concept.........................39
3.2.5 Continuous symmetry of fullerene C60 and its
monoderivatives.....................................41
3.2.6 Continuous symmetry view on optical electronic
spectra of fullerene C60 and its derivatives........45
v
VI
Contents
3.3 Total spin (S2)...............................................51
3.4 Chemical reactivity of fullerenes C60 and C70.................52
3.4.1 Chemical portrait of fullerene C60...................53
3.4.2 Chemical portrait of fullerene C70....................56
3.5 C60 isomers...................................................57
3.6 Concluding remarks............................................60
References.........................................................61
Chapter 4 Nanochemistry of fullerene C60: Stepwise
computational synthesis of fluorinated fullerenes C60F2fc... 65
4.1 Introduction.................................................65
4.2 Background and the problem formulation.......................67
4.2.1 A historical background..............................67
4.2.2 ACS algorithm of computational synthesis of
fullerenes derivatives..............................70
4.3 Reactions of C60 fluorination................................71
4.3.1 Start of C60 fluorination............................71
4.3.2 C60F2-C60FS adducts..................................74
4.3.3 C60F10—C60F18 adducts................................78
4.3.4 C60F20-C60F36 adducts................................80
4.3.5 QoFas-QoF« adducts...................................82
4.3.6 C60F50-C60F60 adducts................................87
4.4 Fluorination-induced C60 cage structure transformation.......88
4.5 Concluding remarks...........................................91
References........................................................91
Chapter 5 Nanochemistry of fullerene Qo: Hydrogenated
fullerenes from C60 to C60H60.........................95
5.1 Grounds of computational methodology.........................95
5.2 C60 hydrogenation as algorithmic process.....................97
5.3 Comparative efficacy of fluorination and hydrogenation
reactions..................................................102
5.4 C60 cage structure transformation during hydrogenation......104
5.5 Comparison with experiments.................................108
5.6 Concluding remarks..........................................Ill
References........................................................Ill
Chapter 6 Nanochemistry of fullerene C60: Cyano- and
azo-polyderivatives..................................113
6.1 Int r oduc t ion............................................113
6.2 Grounds of computational methodology........................114
6.3 Polyhydrocyanides C60H(CN)2n_1 and polycyanides C60(CN)2„...114
6.4 Polyazoderivatives C60(NH)W.................................120
Contents Vîi
6.5 Concluding remarks: A little about C60 chlorination.......126
References.....................................................130
Chapter 7 Nanochemistry of fullerene C60: Donor-acceptor
reactions of fullerene C60 with amines.............133
7.1 Introduction..............................................133
7.2 About intermolecular interaction and donor-acceptor
chemical reactions.......................................134
7.3 Donor-acceptor reactions for fullerene dyads with different
types of intermolecular interaction terms...............136
7.3.1 Methodology of a D—A dyad consideration...........136
7.3.2 Molecular partners................................137
7.3.2.1 Dimethylenemethylamine (DMMA).............137
7.3.2.2 Tetrakis(dimethylamino)ethylene (TDAE)....137
7.3.2.3 Tetrakisaminoethylene (TAE)...............138
7.3.2.4 2~Cyclooctylamine-5-nitropyridine
(COANP)..................................138
7.3.3 Molecular ions....................................138
7.4 C60-based dyads...........................................140
7.4.1 Dyad C60-DMMA.....................................140
7.4.2 Dyad C60֊TDAE.....................................143
7.4.3 Dyad C60-TAE......................................144
7.4.4 Dyad C60-COANP....................................145
7.5 Concluding remarks about donor-acceptor chemical
reactions of fullerene C60...............................146
References.....................................................147
Chapter 8 Nanochemistry of fullerene C60: C60 dimerization and
oligomerization....................................149
8.1 Introduction..............................................149
8.2 Ground-state term of the C60—C60 dyad.....................150
8.3 Dimerization mechanisms...................................155
8.3.1 Photoexcitation technology........................157
8.3.2 Thermal and high-pressure technologies............158
8.3.3 Plasma and electron beam processing...............158
8.3.4 Field-stimulated formation and decomposition of
dimers............................................158
8.4 C60 oligomers........................................... 161
8.4.1 Polymerization grounds............................161
8.4.2 Structural data...................................165
8.4.3 Binding energies in oligomers.....................168
8.5 Concluding remarks about the character of chemical
reactions typical to fullerene...........................169
References.....................................................172
Contents
via
Chapter 9 Nanomedicine of fullerene C60.......................175
9.1 Introduction..................................................175
9.2 Spin-flip in the oxygen molecule in fullerene solutions.....177
9.3 Fullerene—silica complexes for medicinal chemistry............180
9.3.1 C60 fullerene-highly dispersed silica composite.......182
9.3.1.1 Aerosil (PNSS)...............................182
9.3.1.2 Silica gel (SCG).............................182
9.3.1.3 Aerogel......................................183
9.3.2 Fullerosil............................................184
9.3.3 Fullerosilica gel...................................186
9.4 Concluding remarks on the nature of the biological activity of
fullerene....................................................190
References.......................................................191
Chapter 10 Nanophotonics of fullerenes........................195
10.1 Introduction..................................................195
10.2 Schematic characterization of the excited states and optical
spectra of fullerenes in solution............................195
10.3 Electromagnetic theory of enhanced optical effects............198
10.4 Absorption and emission spectra of fullerenes in solution.....202
10.5 Quantum chemical analysis of inter molecular interactions in
solutions of fullerenes......................................207
10.6 Blue emission, pairwise interaction, and efficacy of nonlinear
optical behavior.............................................211
10.7 And again about blue emission, photodynamic therapy, and
nanophotonics of fullerene solutions.........................215
10.8 Nanophotonics of fullerenes in chemistry, medicine, and
optics.......................................................217
References.......................................................218
Chapter 11 Odd electron-enhanced chemical reactivity of
carbon nanotubes.......................................221
11.1 Introduction..................................................221
11.2 Chemical reactivity of carbon nanotubes.......................221
11.2.1 (4,4) Single-walled carbon nanotubes..................223
11.2.1.1 Fragments of group 1.........................224
11.2.1.2 Fragments of group 2.........................229
11.2.1.3 Fragments of group 3.........................229
11.2.2 (n,n) and (m,0) Single-walled carbon nanotubes........231
11.2.2.1 (n,n) Single-walled carbon nanotubes.........231
11.2.2.2 (m,0) Single-walled carbon nanotubes.........233
11.3 General view on single-walled carbon nanotubes chemical
reactivity...................................................235
11.4 Comparison with experiment....................................237
Contents ix
11.5 Electronic characteristics of single-walled carbon nanotubes.238
References.......................................................240
Chapter 12 Chemical reactivity of graphene......................243
12.1 Introduction................................................243
12.2 Broken symmetry Hartree-Fock approach to chemical
reactivity of graphene.....................................244
12.3 Carbon nanotube—graphene composites.........................247
12.3.1 Grounds for the computational synthesis of (I)* (II)/
composites..........................................248
12.3.2 Hammer (I)1/2 (ÏI)1/2 composites....................249
12.3.2.1 Composites 1...............................251
12.3.2.2 Composites II..............................251
12.3.2.3 Composites III.............................251
12.3.2.4 Composites IV..............................252
12.3.3 Cutting-blade (I)i 2 (IIX 2 composites..............252
12.3.3.1 Composites V...............................253
12.3.3.2 Cross-sections VI..........................253
12.3.3.3 Composites VII and VIII....................255
12.3.3.4 Composites IX............................ 257
12.3.3.5 Cross-section X............................257
12.3.3.6 Composites XI..............................257
12.3.3.7 Composite XII..............................258
12.4 Concluding remarks..........................................259
12.5 Synopsis of features concerned with chemical reactivity of
nanocarbons................................................261
12.5.1 Fullerenes..........................................261
12.5.2 Single-walled nanotubes.............................261
12.5.3 Graphene............................................262
References.......................................................262
Chapter 13 Magnetism of fullerenes and graphene..................265
13.1 Introduction................................................265
13.2 Why are C60 and C70 molecules nonmagnetic?..................266
13.3 Effectively unpaired electrons in monomer molecules of
oligomers..................................................267
13.3.1 Peculiarities in the odd electrons behavior.........268
13.3.2 Exchange integral ƒ.................................272
13.4 Nanostructures and magnetism in polymeric C60 crystals......272
13.5 Magnetism of zigzag edge nanographenes......................273
13.6 About size-dependent magnetism..............................277
13.7 Odd electrons as they are seen today........................278
References.......................................................278
Contents
Chapter 14 Chemical and structural analogs of sp2 nanocarbons.283
14.1 Siliceous nanostructures................................283
14.2 Boron nitride hexagon-packed species....................288
References...................................................289
Chapter 15 Conclusion........................................291
Index
295
MATERIALS SCIENCE
FULLERENES
i
At the interface between chemistry, biology, and physics, fullerenes were one of the first objects
to be dissected, scanned, and studied by the modern multi-specialty biotech community and
arfc currently thriving in both research and practical application. Other members of the sp
nanocarbon family, such as nanotubes and graphene, are currently being studied with the
vigor equal to or greater than the early days of buckminsterfullerene.
Fullerenes: Nanochemistry, Nanomagnetism, Nanomedicine, Nanophotonics utilizes a ;
computational platform to embrace two distinguishing fullerene features: odd electrons and !
exclusive donor-acceptor abilities. The author showcases fullerene nanoscience from a j
computational viewpoint, intertwining theory and experiment to elucidate key concepts in j
fullerene science and future avenues of exploration. The author uses fullerene membership in j
sp^ nanocarbon nanoscience to demonstrate the intimate similarity in the behavior of fullerene, |
carbon nanotubes, and grapheme. i
The majority of books available on fullerenes and nanocarbons are collected works and reviews
of authors with varying views and interests. While playing a vital role in the developments
of nanoscience, these collections do not present a coherent analysis of the status of the field. (
This book, on the other hand, presents a unified introduction to the multidisciplinary world I
of fullerene nanoscience based on a single paradigm of concepts, terminology, and ideas. The !
conceptual approach is accessible, deeply grounded by quantum theory, and easily adapted
to both modern computers and the classroom.
The author, E. F. Sheka, is currently a professor, principal scientist, and scientific curator of
the Laboratory of Computational Nanotechnology of the General Physics Department of the !
Peoples* Friendship University of the Russian Federation.
CRC Press
Taylor Francis Group
an informa business
www.taylorandfrancisgroup.com
ISBN 978-1-138-19905-7
9 781138 1990
|
| any_adam_object | 1 |
| author | Šeka, E. F. 1934- |
| author_GND | (DE-588)143979418 |
| author_facet | Šeka, E. F. 1934- |
| author_role | aut |
| author_sort | Šeka, E. F. 1934- |
| author_variant | e f š ef efš |
| building | Verbundindex |
| bvnumber | BV044370228 |
| classification_rvk | VE 9850 VK 7150 |
| ctrlnum | (OCoLC)982133758 (DE-599)BSZ485733684 |
| dewey-full | 546.681 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 546 - Inorganic chemistry |
| dewey-raw | 546.681 |
| dewey-search | 546.681 |
| dewey-sort | 3546.681 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| edition | First issued in paperback |
| format | Book |
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| id | DE-604.BV044370228 |
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| indexdate | 2024-07-10T07:51:02Z |
| institution | BVB |
| isbn | 9781138199057 9781439806425 |
| language | English |
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| open_access_boolean | |
| owner | DE-703 DE-B768 |
| owner_facet | DE-703 DE-B768 |
| physical | xv, 312 Seiten Illustrationen, Diagramme |
| publishDate | 2016 |
| publishDateSearch | 2016 |
| publishDateSort | 2016 |
| publisher | CRC Press |
| record_format | marc |
| spelling | Šeka, E. F. 1934- Verfasser (DE-588)143979418 aut Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics Elena Sheka First issued in paperback Boca Raton ; London ; New York CRC Press 2016 xv, 312 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Fullerene (DE-588)4305238-1 gnd rswk-swf Nanostrukturiertes Material (DE-588)4342626-8 gnd rswk-swf Nanotechnologie (DE-588)4327470-5 gnd rswk-swf Nanophotonik (DE-588)7618094-3 gnd rswk-swf Fullerenes Nanotechnologie (DE-588)4327470-5 s 1\p DE-604 Nanostrukturiertes Material (DE-588)4342626-8 s 2\p DE-604 Fullerene (DE-588)4305238-1 s 3\p DE-604 Nanophotonik (DE-588)7618094-3 s 4\p DE-604 Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029772643&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029772643&sequence=000002&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Klappentext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 3\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 4\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Šeka, E. F. 1934- Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics Fullerene (DE-588)4305238-1 gnd Nanostrukturiertes Material (DE-588)4342626-8 gnd Nanotechnologie (DE-588)4327470-5 gnd Nanophotonik (DE-588)7618094-3 gnd |
| subject_GND | (DE-588)4305238-1 (DE-588)4342626-8 (DE-588)4327470-5 (DE-588)7618094-3 |
| title | Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics |
| title_auth | Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics |
| title_exact_search | Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics |
| title_full | Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics Elena Sheka |
| title_fullStr | Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics Elena Sheka |
| title_full_unstemmed | Fullerenes nanochemistry, nanomagnetism, nanomedicine, nanophotonics Elena Sheka |
| title_short | Fullerenes |
| title_sort | fullerenes nanochemistry nanomagnetism nanomedicine nanophotonics |
| title_sub | nanochemistry, nanomagnetism, nanomedicine, nanophotonics |
| topic | Fullerene (DE-588)4305238-1 gnd Nanostrukturiertes Material (DE-588)4342626-8 gnd Nanotechnologie (DE-588)4327470-5 gnd Nanophotonik (DE-588)7618094-3 gnd |
| topic_facet | Fullerene Nanostrukturiertes Material Nanotechnologie Nanophotonik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029772643&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029772643&sequence=000002&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT sekaef fullerenesnanochemistrynanomagnetismnanomedicinenanophotonics |