DFT STUDY AND COMPARISON BETWEEN B6C4SI AND C16CLUSTERS AS A VITAMIN C CARRIER

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ARDALAN T.; MONAJJEMI M.; AGHAIE H.; ARDALAN P.

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2012 | Volume:9 | Issue:2 Page(s): 103-116

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Information Journal Paper

Title

DFT STUDY AND COMPARISON BETWEEN B6C4SI AND C16CLUSTERS AS A VITAMIN C CARRIER

Author(s)

ARDALAN T. | MONAJJEMI M. | AGHAIE H. | ARDALAN P. | Issue Writer Certificate

Keywords

DFT STUDYQ2

NMR PARAMETERSQ2

VITAMIN CQ2

HOMO- LUMO GAPQ2

Abstract

In this study the chemical properties of B6C4Si and C16 Clusters connected VITAMIN C have been investigated using density functional theory (DFT). NMR PARAMETERS and HOMO- LUMO GAP energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO GAP energy of VITAMIN C decreases after connecting to B6C4Si or C16 cluster decreasing of HOMO- LUMO GAP energy, causes that VITAMIN C can act better as an electron donor and antioxidant. The NMR results show that VITAMIN C connects stronger to B6C4Si cluster in negative charges than positive charge. Thus by creating a negative field, VITAMIN C can be connected to the B6C4Si cluster and delivered easily by a positive filed. But for C16 cluster, the NMR results are quite different.

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APA: Copy

ARDALAN, T., MONAJJEMI, M., AGHAIE, H., & ARDALAN, P.. (2012). DFT STUDY AND COMPARISON BETWEEN B₆C₄SI AND C₁₆CLUSTERS AS A VITAMIN C CARRIER. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(2), 103-116. SID. https://sid.ir/paper/207749/en

Vancouver: Copy

ARDALAN T., MONAJJEMI M., AGHAIE H., ARDALAN P.. DFT STUDY AND COMPARISON BETWEEN B₆C₄SI AND C₁₆CLUSTERS AS A VITAMIN C CARRIER. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2012;9(2):103-116. Available from: https://sid.ir/paper/207749/en

IEEE: Copy

T. ARDALAN, M. MONAJJEMI, H. AGHAIE, and P. ARDALAN, “DFT STUDY AND COMPARISON BETWEEN B₆C₄SI AND C₁₆CLUSTERS AS A VITAMIN C CARRIER,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 2, pp. 103–116, 2012, [Online]. Available: https://sid.ir/paper/207749/en

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