Blue M2: an intermediate melanoidin studied via conceptual DFT
- 31 May 2018
- journal article
- research article
- Published by Springer Nature in Journal of Molecular Modeling
- Vol. 24 (6) , 138
Abstract
In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 intermediate melanoidin pigment. All the chemical reactivity descriptors for the system are calculated via conceptual density functional theory (DFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks are selected by linking them with the Fukui function indices, electrophilic Parr functions, and condensed dual descriptors Δf(r), respectively. The prediction of the maximum absorption wavelength is considerably accurate relative to its experimental value. The study reveals that the MN12SX and N12SX density functionals are the most appropriate density functionals for predicting the chemical reactivity of the molecule under study.Keywords
Funding Information
- Secretaría de Ciencia, Humanidades, Tecnología e Innovación (219566-2014)
- Ministerio de Economía y Competitividad (CTQ2014-55835-R)
This publication has 94 references indexed in Scilit:
- Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveatsThe Journal of Chemical Physics, 2013
- Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA NucleobasesJournal of Chemical Theory and Computation, 2012
- Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid FunctionalsThe Journal of Physical Chemistry A, 2012
- M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and PhysicsThe Journal of Physical Chemistry Letters, 2011
- Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functionalThe Journal of Chemical Physics, 2004
- The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial chargesTheoretical Chemistry Accounts, 1996
- Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rulesJournal of Computational Chemistry, 1996
- Merck molecular force field. IV. conformational energies and geometries for MMFF94Journal of Computational Chemistry, 1996
- Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactionsJournal of Computational Chemistry, 1996
- Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Journal of Computational Chemistry, 1996