Keywords:
Quantum chemistry -- Mathematics.
;
Nanotechnology.
;
Electronic books.
Type of Medium:
Online Resource
Pages:
1 online resource (366 pages)
Edition:
1st ed.
ISBN:
9781617280573
Series Statement:
Chemistry Research and Applications
URL:
https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=3018213
DDC:
620/.5
Language:
English
Note:
Intro -- NOBEL LAUREATES AND NANOTECHNOLOGIES OF APPLIED QUANTUM CHEMISTRY -- NOBEL LAUREATES AND NANOTECHNOLOGIES OF APPLIED QUANTUM CHEMISTRY -- CONTENTS -- INTRODUCTION -- FOREWORD -- REFERENCES -- Chapter 1 THE QUANTUM CHEMICAL CALCULATIONS OF CHEMICAL COMPOUNDS SYNTHESISED BY NOBEL PRIZE WINNERS -- NOBEL LAUREATES -- 1. Quantum Chemical Calculation of the Molecule α-Terpeneole by Method AB INITIO (Nobel Award 1939, Otto Vallah) -- 2. Quantum Chemical Calculation of the Molecule α-terpeneole by Method MNDO (Nobel Award 1939, Otto Vallah) -- 3. Quantum Chemical Calculation of the Molecule Terpenole-lemonen by Method AB INITIO (Nobel Award 1939г., Otto Vallah) -- 4. Quantum Chemical Calculation of the Molecule Terpenole- lemonen by Method MNDO (Nobel Award 1939, Otto Vallah) -- 5. Quantum Chemical Calculation of the Molecule Terpena-mentol by Method AB INITIO (Nobel Award 1939, Otto Vallah) -- 6. Quantum Chemical Calculation of the Molecule Terpen- mentol by Method MNDO (Nobel Award 1939, Otto Vallah) -- 7. Quantum Chemical Calculation of the Molecule Insekticyd DDT (Dychlorfenylthreechlormethylmethan by Method AB INITIO (Nobel Award 1948, P.Muller) -- 8. Quantum Chemical Calculation of the Molecule Benzilpenicilin by Method AB INITIO (Nobel Award 1945г., A.Fleming) -- 9. Quantum Chemical Calculation of the Molecule Cyclogeksan by Method AB INITIO (Nobel Award Hassel Odd 1969) -- 10. Quantum Chemical Calculation of the Molecule Ammonia by Method AB INITIO (Nobel Award Gabber Fritz 1918) -- 11. Quantum Chemical Calculation of the Molecule Vitamin A by Method MNDO (Nobel Award Carrer Paul 1937) -- 12. Quantum Chemical Calculation of the Molecule ATF by Method AB INITIO (Nobel Award Mel Kelvin 1961) -- 13. Quantum Chemical Calculation of the Molecule α-glucose by Method AB INITIO (Nobel Award Emil Fisher 1902).
,
14. Quantum Chemical Calculation of the Molecule Puryne by Method AB INITIO (Nobel Award Emil Fisher 1902) -- 15. Quantum Chemical Calculation of the Molecule Puryne by Method MNDO (Nobel Award Emil Fisher 1902) -- 16. Quantum Chemical Calculation of the Molecule Vitamin C by Method MNDO (Nobel Award Hours Walter 1937) -- 17. Quantum Chemical Calculation of the Molecule Formaldehyde by Method AB INITIO (Nobel Award Natta Gulyo 1963) -- 18. Quantum Chemical Calculation of the Molecule Papaveryne by Method MNDO (Nobel Award Robenson Robert 1947) -- 19. Quantum Chemical Calculation of the Molecule α-pynene by Method MNDO (Nobel Award Fisher Emil 1902) -- 20.Quantum Chemical Calculation of the Molecule Vitamin В2 by Method MNDO (Nobel Award Karrer Paul 1937) -- 21. Quantum Chemical Calculation of the Molecule Vitamin E by Method MNDO (Nobel Award Karrer Paul 1937) -- 22.Quantum Chemical Calculation of the Molecule Lysergine Acid by Method MNDO (Nobel Award Woodword R. 1965) -- REFERENCES -- Chapter 2 COMPUTER NANOTECHNOLOGY SEARCH OF NEW, MORE EFFECTIVE OXIDIZERS OF VARIOUS FUELS -- 1. THE BRIEF DESCRIPTION OF QUANTUM-CHEMICAL METHODS OF CALCULATION -- 2. RESULTS OF CALCULATION AND DISCUSSION -- 3. THE CORRELATION OF BURNING PARAMETERS OF OXIDIZERS REACTIVE FUELS AND PARAMETERS OF QUANTUMCHEMICAL CALCULATIONS -- 3.1. Fluorine-containing Oxidizers of Reactive Fuels -- 3.2. Oxygen-containing Oxidizers of the Rocket Fuels -- 4. THEORETICAL SUBSTANTIATION OF DEPENDENCIES OF BURNING PARAMETERS ON THE MINIMUM NEGATIVE CHARGE ON FLUORINE ATOM OF F-OXIDIZERS -- CONCLUSION -- REFERENCES -- Chapter 3 ALGORITHM OF COMPUTER NANOTECHNOLOGY SEARCH OF NEW MORE EFFECTIVE CATALYSTS CATIONIC OF POLYMERIZATION OLEFINS -- 1. THE BASES OF CATIONIC POLYMERIZATION -- 1.1. Common Information.
,
2. CATALYTIC ACTIVITY OF LEWIS AND BRENSTEDT COMPLEX ACIDS AS ACTIVE CENTRES OF CATIONIC POLYMERIZATION OF OLEFINS -- 2.1. Initiation of Cationic Polymerization of Olefins by Complexes of Lewis and Brenstedt Acids -- 2.2. Characterization of Active Centres of Complex Acids of Lewis and Brenstedt in the Processes of Cationic Polymerization of Olefins -- 3. QUANTUM-CHEMICAL METHODS OF СALCULATIONS OF THE COMPLEXES AS INITIATORS OF CATIONIC POLYMERIZATION OF OLEFINS -- 3.1. Characteristics of Semiempyric Quantum-Chemical Methods of Calculation -- 4. QUANTUM-CHEMICAL CALCULATIONS OF COMPLEX LEWIS AND BRENSTEDT ACIDS AS ACTIVE CENTRES OF CATIONIC POLYMERIZATION OF OLEFINS -- 4.1. Complexes of Hydrogen Chloride with Aluminum Chlorides -- 4.2. Complexes of Hydrogen Fluoride with Boron Fluorides -- 4.3. Complexes of Alkaline Metals -- 4.4. Aquacomplexes of Aluminum Chlorides -- 4.5. Aquacomplexes of Magnesium Chlorides -- 4.6. Aquacomplexes of Boron Fluorides -- 4.7. Complexes of Alcohols with Aluminium Chlorides -- 4.8. Complexes of Alcohols with Magnesium Chlorides -- 4.9. Complexes of Alcohols with Boron Fluorides -- 4.10. Correlation of Proton-donor and Carbcationic Activity of Alcohols of the Complexes of Lewis and Brenstedt Acids -- 5. APPLIED QUANTUM CHEMISTRY OF CATIONIC POLYMERIZATION OF OLEFINS -- 5.1. Indexes of Readability in Cationic Polymerization of Olefins -- 5.2. Cationic Polymerization of Olefins as Conjugated Process -- 5.3. The Interconnection of Acidic-catalytic Properties of Complex Lewis and Brenstedt Acids -- CONCLUSION -- REFERENCES -- Chapter 4 ALGORITHMS NANOTECHNOLOGY OF QUANTUM CHEMISTRY -- THE FIRST NANOTECHNOLOGY -- THE SECOND NANOTECHNOLOGY -- THE THIRD NANOTECHNOLOGY -- REFERENCES -- Chapter 5 ALGORITHMS NANOTECHNOLOGY OF QUANTUM CHEMISTRY OF HOMOGENEOUS AND HETEROGENEOUS MOLECULAR SYSTEMS -- REFERENCES.
,
Chapter 6 THE GENERAL ALGORITHM OF NANOTECHNOLOGY OF QUANTUM CHEMISTRY HOMOGENEOUS AND HETEROGENEOUS MOLECULAR SYSTEMS -- CONCLUSION -- REFERENCES -- APPENDICES -- APPENDIX 1.1. SPECIFIC IMPULSE OF PRESSURE - IP FOR ANY FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO) -- APPENDIX 1.2. SPECIFIC IMPULSE OF PRESSURE - IP FOR ANY FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION) -- APPENDIX 2.1. SPECIFIC TRACTION IN ATMOSPHERE - P1 FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO) -- APPENDIX 2.2. SPECIFIC TRACTION IN ATMOSPHERE - P1 FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION) -- APPENDIX 3.1. SPECIFIC TRACTION IN VACUUM - PI∞ FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO) -- APPENDIX 3.2. SPECIFIC TRACTION IN VACUUM - PI∞ FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION) -- APPENDIX 4.1. COMBUSTOR TEMPERATURE - TC FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO).
,
APPENDIX 4.2. COMBUSTOR TEMPERATURE - TC FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION) -- APPENDIX 4.2. CONTINUED -- APPENDIX 5.1. COMBUSTOR EXIT TEMPERATURE - TE FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO) -- APPENDIX 5.2. COMBUSTOR-EXIT TEMPERATURE - TE FOR VARIOUS FUELS, MINIMAL CHARGE ON FLUORINE ATOM OF FLUORINE-CONTAINING OXIDIZERS - QFMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION) -- APPENDIX 6.1. SPECIFIC IMPULSE OF PRESSURE - IP FOR VARIOUS FUELS, MINIMAL CHARGE ON OXYGEN ATOM OF OXYGEN-CONTAINING OXIDIZERS - QOMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO) -- APPENDIX 6.2. SPECIFIC IMPULSE OF PRESSURE - IP FOR VARIOUS FUELS, MINIMAL CHARGE ON OXYGEN ATOM OF OXYGEN-CONTAINING OXIDIZERS - QOMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION) -- APPENDIX 7.1. SPECIFIC TRACTION IN ATMOSPHERE - P1 FOR VARIOUS FUELS, MINIMAL CHARGE ON OXYGEN ATOM OF OXYGEN-CONTAINING OXIDIZERS - QOMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO) -- APPENDIX 7.2. SPECIFIC TRACTION IN ATMOSPHERE - P1 FOR VARIOUS FUELS, MINIMAL CHARGE ON OXYGEN ATOM OF OXYGEN-CONTAINING OXIDIZERS - QOMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF SEMI-EMPIRICAL CALCULATION).
,
APPENDIX 8.1. SPECIFIC TRACTION IN VACUUM - PI∞ FOR VARIOUS FUELS, MINIMAL CHARGE ON OXYGEN ATOM OF OXYGEN-CONTAINING OXIDIZERS - QOMIN, EMPIRICAL FACTORS - А0, А1, А2, COEFFICIENT OF CORRELATION - R (RESULTS OF AB-INITIO).
Permalink