Descriptors, structural and spectroscopic properties of heterocyclic derivatives of importance for health and the environment /Silvia A. Brandán, editor.

Includes bibliographies and index.

DESCRIPTORS, STRUCTURAL ANDSPECTROSCOPIC PROPERTIES OFHETEROCYCLIC DERIVATIVES OFIMPORTANCE FOR HEALTHAND THE ENVIRONMENT; DESCRIPTORS, STRUCTURAL ANDSPECTROSCOPIC PROPERTIES OFHETEROCYCLIC DERIVATIVES OFIMPORTANCE FOR HEALTHAND THE ENVIRONMENT; Library of Congress Cataloging-in-Publication Data; CONTENTS; PREFACE; Chapter 1: STRUCTURAL AND VIBRATIONAL PROPERTIES OF A REVERSE INHIBITOR AGAINST THE HIV VIRUS, DIDEOXYNUCLEOSIDE ZALCITABINE IN GAS AND AQUEOUS SOLUTION PHASES.; ABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE FIELD; CONCLUSION.

ACKNOWLEDGMENTSREFERENCES; Chapter 2:STRUCTURAL AND VIBRATIONAL PROPERTIES OFOXCARBAZEPINE, A POLYMORPHICANTICONVULSANT SUBSTANCE, BY USING DFTAND SCRF CALCULATIONS; ABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE FIELD; CONCLUSION; ACKNOWLEDGMENT; REFERENCES; Chapter 3:PREDICTING CONFORMATIONS, STRUCTURAL ANDTOPOLOGICAL PROPERTIES AND REACTIVITIES OF AFLUORINATED BENZOTHIAZOL DERIVATIVE WITHPOTENTIAL BIOLOGICAL ACTIVITIES; ABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; CONCLUSION; ACKNOWLEDGMENTS; REFERENCES.

Chapter 4:STRUCTURAL AND VIBRATIONAL PROPERTIESOF 5-TRIFLUOROMETHYLURACIL DERIVATIVECOMBINING DFT AND SCRF CALCULATIONSWITH THE SQM METHODOLOGYABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE CONSTANTS; CONCLUSION; ACKNOWLEDGMENT; REFERENCES; Chapter 5:STRUCTURAL AND VIBRATIONAL PROPERTIESOF THE TWO ENANTIOMERS OF ETODOLAC:A COMPLETE ASSIGNMENT OF THEVIBRATIONAL SPECTRA; ABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE FIELD; HOMO-LUMO ENERGY GAP; CONCLUSION; ACKNOWLEDGMENTS; REFERENCES.

Chapter 6:A STRUCTURAL AND SPECTROSCOPIC STUDYON BENZISOXAZOLE METHANE SULFONIC ACIDSODIUM SALT (BOSNA)ABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE FIELD; CONCLUSION; ACKNOWLEDGMENTS; REFERENCES; Chapter 7:STRUCTURAL AND VIBRATIONAL STUDYOF A POWERFUL ENVIRONMENTAL POLLUTANTAGENT, THE HEXACHLOROBENZENE COMPOUND; ABSTRACT; INTRODUCTION; EXPERIMENTAL METHODS; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE FIELD; HOMO-LUMO ENERGY GAP; CONCLUSION; ACKNOWLEDGMENTS; REFERENCES.

Chapter 8:VIBRATIONAL STUDYOF 2,4-DICHLOROPHENOXY ACETIC ACIDIN ACETONE SOLUTIONABSTRACT; INTRODUCTION; EXPERIMENTAL METHODS; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; VIBRATIONAL ANALYSIS; FORCE FIELD; HOMO-LUMO ENERGY GAP; CONCLUSION; ACKNOWLEDGMENTS; REFERENCES; Chapter 9:PREDICTION OF REACTIVITIESOF SULFONYLUREAS HERBICIDESUSING DIFFERENT DESCRIPTORS; ABSTRACT; INTRODUCTION; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSION; STRUCTURAL PROPERTIES; CONCLUSION; ACKNOWLEDGMENT; REFERENCES; INDEX.

The compounds that contain heterocyclic rings in their structures present diverse properties according to the number and nature of the different substitute to which they are united. Thus, these derivatives are broadly studied from different points of view. This book presents important studies related to the structures, vibrational spectra and descriptors of two series of heterocyclic derivatives; on one hand, some derivatives are of importance for the health and, on the other hand, others are of environmental importance. Chapters 1 to 6 are oriented towards the first series of derivatives broa.

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