Internal rotation in molecular crystals : computational studies /
Wang, Xianlong,
Internal rotation in molecular crystals : computational studies / Xianlong Wang (Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China). - New York : Nova Publishers, (c)2015. - 1 online resource. - Biochemisty and molecular biology in the post genomic era .
Includes bibliographies and index.
INTERNAL ROTATION IN MOLECULAR CRYSTALS: COMPUTATIONAL STUDIES; INTERNAL ROTATION IN MOLECULAR CRYSTALS: COMPUTATIONAL STUDIES; Library of Congress Cataloging-in-Publication Data; CONTENTS; PREFACE; ACKNOWLEDGMENT; Chapter 1: INTRODUCTION; 1.1. MOTIVATION; 1.2. REFERENCES; Chapter 2: INTERNAL ROTATION IN ISOLATED MOLECULES: AROMATIC HYDROCARBONS; 2.1. ABSTRACT; 2.2. INTRODUCTION; 2.3. METHODS; 2.4. RESULTS; 2.5. DISCUSSION; 2.6. CONCLUSION; 2.7. REFERENCES; Chapter 3: INTERNAL ROTATIONS OF AROMATIC HYDROCARBONS IN THE CRYSTALLINE SOLID STATE; 3.1. ABSTRACT; 3.2. INTRODUCTION; 3.3. METHODS. 3.4. RESULTS3.5. DISCUSSION; 3.6. CONCLUSION; 3.7. REFERENCES; Chapter 4: INTERNAL ROTATIONS OF THE PHENOLS IN THE ISOLATED MOLECULES; 4.1. ABSTRACT; 4.2. INTRODUCTION; 4.3. METHODS; 4.4. RESULTS; 4.5. DISCUSSION; 4.6. CONCLUSION; 4.7. REFERENCES; Chapter 5: INTERNAL ROTATIONS OF THE PHENOLS IN THE CRYSTALLINE SOLID STATE; 5.1. ABSTRACT; 5.2. INTRODUCTION; 5.3. METHODS; 5.4. RESULTS; 5.5. DISCUSSION; 5.6. CONCLUSION; 5.6. REFERENCES; Chapter 6: INTERNAL ROTATION OF THE CF3 GROUP IN3-(TRIFLUOROMETHYL)PHENANTHRENE; 6.1. ABSTRACT; 6.2. INTRODUCTION; 6.3. METHODS; 6.4. RESULTS; 6.5. DISCUSSION. 6.6. CONCLUSION6.7. REFERENCES; Appendix: QUANTUM MECHANICS OF INTERNAL ROTATION; A.1. INTRODUCTION; A.2. Solution of the Schrödinger Equation for the One-Dimensional InternalRotor; A.3. Reorientation Rate of Hindered Rotor; A.4. Applications in Internal Rotations of Methyl, Trifluoromethyl and t-Butyl Groups; A.5. Solution of Internal Rotation Schrödinger Equations: MathematicaCodes; A.6. REFERENCES; INDEX.
The study on molecular rotors and motors is a hot research topic in the current era of nanotechnology. Internal rotation is a ubiquitous motion in most molecules and is considered a bridge to interconnect different energy forms. This monograph is focused on the computational studies on the molecular dynamics of the internal rotation of methyl, tert-butyl and trifluoromethyl groups on aromatic compounds in both isolated molecules and crystalline solids. The methodology and results presented in this book provide the readers a fundamental understanding of factors that affect the molecular rotors.
9781634822312
2020687309
Molecular crystals.
Molecular rotation.
Electronic Books.
QD947 / .I584 2015
Internal rotation in molecular crystals : computational studies / Xianlong Wang (Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China). - New York : Nova Publishers, (c)2015. - 1 online resource. - Biochemisty and molecular biology in the post genomic era .
Includes bibliographies and index.
INTERNAL ROTATION IN MOLECULAR CRYSTALS: COMPUTATIONAL STUDIES; INTERNAL ROTATION IN MOLECULAR CRYSTALS: COMPUTATIONAL STUDIES; Library of Congress Cataloging-in-Publication Data; CONTENTS; PREFACE; ACKNOWLEDGMENT; Chapter 1: INTRODUCTION; 1.1. MOTIVATION; 1.2. REFERENCES; Chapter 2: INTERNAL ROTATION IN ISOLATED MOLECULES: AROMATIC HYDROCARBONS; 2.1. ABSTRACT; 2.2. INTRODUCTION; 2.3. METHODS; 2.4. RESULTS; 2.5. DISCUSSION; 2.6. CONCLUSION; 2.7. REFERENCES; Chapter 3: INTERNAL ROTATIONS OF AROMATIC HYDROCARBONS IN THE CRYSTALLINE SOLID STATE; 3.1. ABSTRACT; 3.2. INTRODUCTION; 3.3. METHODS. 3.4. RESULTS3.5. DISCUSSION; 3.6. CONCLUSION; 3.7. REFERENCES; Chapter 4: INTERNAL ROTATIONS OF THE PHENOLS IN THE ISOLATED MOLECULES; 4.1. ABSTRACT; 4.2. INTRODUCTION; 4.3. METHODS; 4.4. RESULTS; 4.5. DISCUSSION; 4.6. CONCLUSION; 4.7. REFERENCES; Chapter 5: INTERNAL ROTATIONS OF THE PHENOLS IN THE CRYSTALLINE SOLID STATE; 5.1. ABSTRACT; 5.2. INTRODUCTION; 5.3. METHODS; 5.4. RESULTS; 5.5. DISCUSSION; 5.6. CONCLUSION; 5.6. REFERENCES; Chapter 6: INTERNAL ROTATION OF THE CF3 GROUP IN3-(TRIFLUOROMETHYL)PHENANTHRENE; 6.1. ABSTRACT; 6.2. INTRODUCTION; 6.3. METHODS; 6.4. RESULTS; 6.5. DISCUSSION. 6.6. CONCLUSION6.7. REFERENCES; Appendix: QUANTUM MECHANICS OF INTERNAL ROTATION; A.1. INTRODUCTION; A.2. Solution of the Schrödinger Equation for the One-Dimensional InternalRotor; A.3. Reorientation Rate of Hindered Rotor; A.4. Applications in Internal Rotations of Methyl, Trifluoromethyl and t-Butyl Groups; A.5. Solution of Internal Rotation Schrödinger Equations: MathematicaCodes; A.6. REFERENCES; INDEX.
The study on molecular rotors and motors is a hot research topic in the current era of nanotechnology. Internal rotation is a ubiquitous motion in most molecules and is considered a bridge to interconnect different energy forms. This monograph is focused on the computational studies on the molecular dynamics of the internal rotation of methyl, tert-butyl and trifluoromethyl groups on aromatic compounds in both isolated molecules and crystalline solids. The methodology and results presented in this book provide the readers a fundamental understanding of factors that affect the molecular rotors.
9781634822312
2020687309
Molecular crystals.
Molecular rotation.
Electronic Books.
QD947 / .I584 2015