AB Initio Prediction of Stable Confomeric Polymorphs of Benzocaine Molecule- a Local Anaesthatic Molecule

AB Initio Prediction of Stable Confomeric Polymorphs of Benzocaine Molecule- a Local Anaesthatic Molecule

An ab initio methodology to predict the crystal structures of thermodynamically stable polymorphs of benzocaine within the least energy region of energy landscape by analyzing the local minima from the initial gas phase optimization initiated through the flexible torsion using MP2/6-31G(d,p) method....

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Bibliographic Details
Main Authors: Pallipurath Veleelath Nidhin, David Arputharaj Stephen, Arun Charles Selvaraj Paul
Format: Article
Language:English
Published: Slovenian Chemical Society 2017-06-01
Series:Acta Chimica Slovenica
Subjects:
Polymorphism
Ab initio crystal structure prediction
PES scan
Lattice minimization
2D Finger print plot
Morphology.
Online Access:https://journals.matheo.si/index.php/ACSi/article/view/3312

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