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Density functional theory study on the molecular structure of loganin 外文参考文献
Spectroscopy25(2011)287–302
DOI10.3233/SPE-2011-0517
IOSPress
287
Densityfunctionaltheorystudyonthe
molecularstructureofloganin
AnoopKumarPandey ,ShamoonAhmadSiddiqui ,ApoorvaDwivedi ,KanwalRaj and
a b a c
NeerajMisraa,?
aDepartmentofPhysics,UniversityofLucknow,Lucknow,India
bDepartmentofPhysics,CentreforAdvancedMaterialsandNanoengineering,NajranUniversity,
Najran,KingdomofSaudiArabia
cMedicinalandProcessChemistryDivision,CDRI,Lucknow,India
Abstract.ThecomputationalQuantumChemistry(QC)hasbeenusedfordifferenttypesofproblems,forexample:structural
biology,surfacephenomenaandliquidphase.Inthispaperwehaveemployedthedensityfunctionalmethodforthestudy
ofmolecularstructureofloganin.Theequilibriumgeometry,harmonicvibrationalfrequenciesandinfraredintensitieswere
calculatedbyB3LYP/6-311G(d,p)methodandbasissetcombinations.Itwasfoundthattheoptimizedparametersobtainedby
theDFT/B3LYPmethodareveryneartotheexperimentalones.Adetailedconformationalanalysiswascarriedout.Adetailed
interpretationoftheinfraredspectraofloganinisalsoreportedinthepresentwork.TheFT-IRspectraofloganinwererecorded
insolidphase.ThethermodynamiccalculationsrelatedtothetitlecompoundwerealsoperformedatB3LYP/6-311G(d,p)
leveloftheory.
Keywords:FT-IR,molecularstructure,conformer,vibrationalspectra
1. Introduction
Thetraditionalmedicineusedforthemanagementofliverdisordershashelpedintheidenti?cationof
thenaturalproductresponsibleforthehepatoprotection[1,4,8].Oneofthemostimportantclassofnatu-
ralproductsfoundusefulforthemanagementofhepaticdisorderisiridoidglycosides[30].Themonoter-
peneglucoside,loganinisakeyintermediateinthebiosynthesisofcorynanthe,Aspidosperma,Iboga,
Cinchona,Ipecacuanhaandpyrolochinolinalkaloids[9]andofsimplemonoterpeneglucoside[13].It
was ?rst isolated from strychnos nux vomica [10]. Its structure [2] has been con?rmed by the total
synthesis[5].Earlierwereportedtheimmunostimulantandhepatoprotectiveactivityofloganinandits
modi?edanalogoue
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