Internal rotation in molecular crystals : computational studies / Xianlong Wang.

Format:

Book

Author/Creator:

Wang, Xianlong, author.

Series:

Biochemistry and Molecular Biology in the Post Genomic Era

Language:

English

Subjects (All):

Molecular crystals.

Molecular dynamics.

Molecular spectroscopy.

Physical Description:

1 online resource (184 p.)

Place of Publication:

[Hauppauge], New York : Nova Science Publishers, 2015.

Language Note:

English

Summary:

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.

Contents:

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

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Description based on print version record.

ISBN:

1-63482-231-5