International Science Community Association Research Journal of Chemical Sciences 2231 - 606X 7 5 2017 05 18 A comparison of the Minnesota family of density functionals for the calculation of conceptual DFT descriptors: citrus flavonoids as a test case 46 58 EN Haware Devendra J. 1 Food safety and Analytical Quality Control Laboratory, CSIR-CFTRI, Mysuru, India Kumar Ravi 2 Maharishi Markandeshwar University, Mullana, Ambala, Haryana, India D.S. Ramteke 3 EIRA Division, CSIR-NEERI, Nagpur, India Inam Farin 4 Department of Chemistry, Institute of Science, Nagpur, India Audi Deepa M. 1 Dhempe College of Arts and Science, Miramar, Panaji, Goa-403 001, India Saxena Reena 1 Department of Nanotechnology, Dr. K.N. Modi University, Newai, Rajasthan, India . Rahul 2 Chemical Engineering Department, Lakshmi Narain College of Technology, Bhopal, MP, India CHOUT Waris Kéwouyèmi 1 Laboratory of Inorganic Chemistry and Environmental, Faculty of Sciences and technologies (FAST), University of Abomey-Calavi, Benin and Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin BOCODAHO Lucinde 2 Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin ADANDEDJI Firmin M. 3 Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin KPAKO Boris Boniface 4 Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin Dèdjiho Achille 5 Laboratory of Inorganic Chemistry and Environmental, Faculty of Sciences and technologies (FAST), University of Abomey-Calavi, Benin and Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin TOMETIN Lyde 6 Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin MAMA Daouda 7 Laboratory of Inorganic Chemistry and Environmental, Faculty of Sciences and technologies (FAST), University of Abomey-Calavi, Benin and Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin Chakraborty Meena 1 Govt. Naveen College, Bori, Durg, Chhattisgarh, India Pandey Madhurima 2 Bhilai Institute of Technology, Durg, Chhattisgarh, India Pandey Piyushkant 3 Bhilai Institute of Technology, Raipur, Chhattisgarh, India Mali Anil C. 1 Department of Process Research and Development, Megafine Pharma (P) Ltd., 201, Lakhmapur, Dindori, Nashik-422 202, Maharashtra, India and Organic Chemistry Research Center, Department of Chemistry, K. T.H.M College, Nashik-422 002, Maharashtra, India Deshmukh Dattatray G. 2 Department of Process Research and Development, Megafine Pharma (P) Ltd., 201, Lakhmapur, Dindori, Nashik-422 202, Maharashtra, India Medhane Vijay J. 3 Organic Chemistry Research Center, Department of Chemistry, K. T.H.M College, Nashik-422 002, Maharashtra, India Mathad Vijayavitthal T. 4 Department of Process Research and Development, Megafine Pharma (P) Ltd., 201, Lakhmapur, Dindori, Nashik-422 202, Maharashtra, India Frau Juan 1 Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain Muñoz Francisco 2 Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain Glossman-Mitnik Daniel 3 Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain and Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico > Research Article 2017 3 22 2017 05 18 This study illustrates the assessment of the Minnesota family of density functionals usefulness in calculating the properties and structure of molecular systems consisting of three citrus flavonoids molecules with potential to inhibit the nonenzymatic glycation of amino acids and proteins and considered antioxidants for avoiding the action of metallic ions, like Cu, Al and Fe. Conceptual DFT is used in calculating the chemical reactivity descriptors and active sites for nucleophilic and electrophilic attacks chosen by linking them to Fukui function indices, the condensed local hypersoftness (LHS) and the dual descriptor& Copyright@ International Science Community Association 8710;f(r). The accuracy of the studied density functionals alongside their validity is checked by comparing their results in descriptors calculated using vertical energy values with the HOMO and LUMO results derived from Koopmans’ theorem approximation.