Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach

Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach

A newly synthesized compound, 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) is analyzed in detail for structural clarification by mass spectroscopy & FT-IR along with theoretical quantum chemical computations. The conformers of the structure were optimized through DFT to und...

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Bibliographic Details
Main Authors: S. Bindhu, Varsha Raj, S. Nanjundaswamy, M. Hemavathi, S. Sandeep, R.R. Arun Renganathan, S.R. Kumaraswamy, C.S. Karthik, P. Mallu, V. Ravishankar Rai
Format: Article
Language:English
Published: Elsevier 2023-01-01
Series:Results in Chemistry
Subjects:
Imines
DFT
Molecular docking
Molecular dynamic simulation
Conformation
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715622004040

Internet

http://www.sciencedirect.com/science/article/pii/S2211715622004040

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