Computational Study of D-glucose and its Differential Cognitive Effects on Well-being and Quality of Life

  • Sohail Nadeem School of Science Department of Chemistry, University of Management and Technology Lahore
  • Ayesha Mohyuddin School of Science Department of Chemistry, University of Management and Technology Lahore
  • Mohsin Javed School of Science Department of Chemistry, University of Management and Technology Lahore
  • Abdul Hafeez School of Science Department of Chemistry, University of Management and Technology Lahore
  • Tayyaba Jamil School of Science Department of Chemistry, University of Management and Technology Lahore
  • Fatima Tahir School of Science Department of Chemistry, University of Management and Technology Lahore
  • Hamid Raza School of Science Department of Chemistry, University of Management and Technology Lahore
  • Shah Muhammad Haroon School of Science Department of Chemistry, University of Management and Technology Lahore
  • Hafiz Muhammad Umer Aslam School of Science Department of Chemistry, University of Management and Technology Lahore
  • Muhammad Arif School of Science Department of Chemistry, University of Management and Technology Lahore
DOI: https://doi.org/10.32350/sir.43.03
Keywords: blood glucose, carbohydrates, D-glucose, dextrose, DFT, GAMESS, quantum mechanics

Abstract

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GAMESS computational chemistry package is a freeware available on the web. It has been successfully applied for the structure elucidation of the commonly available D-glucose. In the current research, IR and Raman spectra of D-glucose were theoretically calculated by utilizing the density functional theory (DFT), combined with B3LYP/3-21G basic set. IR and Raman activities were estimated through the GAMESS computational package. Moreover, the NMR spectrum was also obtained through the Gaussian 09 package. Theoretically calculated and experimentally calculated results were compared using the B3LYP/3-21G level of theory. The results of both calculations were nearly the same. The optimization of structure with the various levels of theory and Basis sets was studied and the best results were obtained using B3LYP/3-21G, and these results agreed considerably with the experimental results. The current computational analysis may be useful to predict complex carbohydrate precursors and other carbohydrate molecules.

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Published
2020-09-22
How to Cite
1.
Nadeem S, Mohyuddin A, Javed M, Hafeez A, Jamil T, Tahir F, Raza H, Haroon SM, Umer Aslam HM, Arif M. Computational Study of D-glucose and its Differential Cognitive Effects on Well-being and Quality of Life. Sci Inquiry Rev. [Internet]. 2020Sep.22 [cited 2024Nov.23];4(3):27-. Available from: https://journals.umt.edu.pk/index.php/SIR/article/view/1143
Issue
Vol 4 No 3: September 2020
Section
Orignal Article

Copyright (c) 2021 Sohail Nadeem, Ayesha Mohyuddin, Mohsin Javed, Abdul Hafeez, Tayyaba Jamil, Fatima Tahir, Hamid Raza, Shah Muhammad Haroon, Hafiz Muhammad Umer Aslam, Muhammad Arif

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