Open AccessComputational Study of D-glucose and its Differential Cognitive Effects on Well-being and Quality of Life
Author(s) -
Sohail Nadeem,
Ayesha Mohyuddin,
Mohsin Javed,
Abdul Hafeez,
Tayyaba Jamil,
Fatima Tahir,
Hamid Raza,
Shah Muhammad Haroon,
Hafiz Muhammad Umer Aslam,
Muhammad Arif
Publication year - 2020
Publication title -
scientific inquiry and review
Language(s) - English
Resource type - Journals
eISSN - 2521-2435
pISSN - 2521-2427
DOI - 10.32350/sir/2020/43/1143
Subject(s) - basis set , density functional theory , raman spectroscopy , gaussian , set (abstract data type) , computational chemistry , computer science , chemistry , physics , optics , programming language
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.