Open AccessCrystallographic and Computational Studies of 4H-Pyran-3-carboxylate Derivative Tethered with Amino and Methacryloyloxyethyl Units
Author(s) -
C. Udhaya Kumar,
Shunmugam Iniyaval,
Kannan Gokula Krishnan,
Muthiah Pillai Velayutham Pillai,
Chennan Ramalingan
Publication year - 2019
Publication title -
international journal of engineering and advanced technology
Language(s) - English
Resource type - Journals
ISSN - 2249-8958
DOI - 10.35940/ijeat.a1163.1291s419
Subject(s) - pyran , molecule , derivative (finance) , crystallography , crystal structure , homo/lumo , computational chemistry , crystal (programming language) , carboxylate , chemistry , charge (physics) , materials science , stereochemistry , physics , organic chemistry , quantum mechanics , computer science , financial economics , programming language , economics
A single crystal of pyran derivative 1 was grown and analysed. The molecular structure of the same was theoretically executed through DFT approach. The frequencies and geometrical parameters obtained from computations are in good accord with the ones obtained through experimental. The calculated energies of HOMO and LUMO imply that transfer of charge happens within the molecule. Besides, the MEP analysis of the molecule 1 was examined using DFT calculations. X-Ray structural analysis (single crystal) of the molecule 1 implies that the pyran structural unit of the molecule adopts “flattened-boat” conformation.