Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 16, Issue 1, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633617500067
Keywords
Computational chemistry; resveratrol derivatives; conceptual DFT
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Funding
- CIMAV
- SC
- Consejo Nacional de Ciencia y Tecnologia (CONACYT Mexico) [219566/2014, 265217/2016]
- Sabbatical Fellow at the University of the Balearic Islands
- Ministerio de Economia y Competitividad (MINECO)
- European Fund for Regional Development (FEDER) [CTQ2014-55835-R]
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The validity of the Koopmans in DFT (KID) procedure have been assessed by means of the calculation of several Conceptual DFT reactivity descriptors calculated through a Delta SCF procedure compared with the results of the HOMO and LUMO energies of the neutral system. Three resveratrol derivatives were considered: cis- and trans-piceid and resveratrone-6-O-beta glucoside. The Minnesota latest family of density functionals have been considered for the calculations in connection with water as a solvent simulated with the SMD parametrization. It is shown that the range-separated hybrids MN12SX and N12SX fulfill the KID procedure with great accuracy.
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