NMR ANALYSIS AND HYBRID-DFT STUDY OF THREE-DIMENTIONAL AROMATICITY IN DIBORANE, DIALANE, DIGALANE AND DIINDANE

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KASAEI GH.A.; NORI SHARGH D.; ATTAR H.; YAHYAEI H.; MOUSAVI S.N.

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Journal: JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY) Year:2010 | Volume:20 | Issue:76 (CHEMISTRY ISSUE) Page(s): 93-100

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Title

NMR ANALYSIS AND HYBRID-DFT STUDY OF THREE-DIMENTIONAL AROMATICITY IN DIBORANE, DIALANE, DIGALANE AND DIINDANE

Author(s)

Keywords

HYBRID-DFT CALCULATIONSQ3

NICSQ3

DIBORANEQ3

DIALANEQ3

DIGALANEQ3

DIINDANEQ3

Abstract

Introduction: NMR analysis and hybrid-DFT based method (B3LYP/Def2-TZVPP) were used to investigate the correlation between 3-dimentional aromaticity and the dissociation energy of DIBORANE, DIALANE, DIGALANE and DIINDANE to their corresponding monomers.Aim: The correlation between the aromatic character and the dissociation energy of DIBORANE, DIALANE, DIGALANE and DIINDANE to their corresponding monomers have been investigated.Results: The results obtained showed that the dissociation energy decreases from DIBORANE to DIINDANE. The aromatic character of the above compounds is demonstrated by their Nucleus-Independent Chemical Shifts [NICS(0), NICS(0.2), NICS(0.4) and NICS(0.6)].Conclusion: Interestingly, there is a significant relationship between the decrease of the in-plane s22 (i.e. syy, the plane containing H atoms bridged) chemical shift components of the NICS values and the dissociation energies of dimmers to their corresponding monomers.

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APA: Copy

KASAEI, GH.A., NORI SHARGH, D., ATTAR, H., YAHYAEI, H., & MOUSAVI, S.N.. (2010). NMR ANALYSIS AND HYBRID-DFT STUDY OF THREE-DIMENTIONAL AROMATICITY IN DIBORANE, DIALANE, DIGALANE AND DIINDANE. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), 20(76 (CHEMISTRY ISSUE)), 93-100. SID. https://sid.ir/paper/357608/en

Vancouver: Copy

KASAEI GH.A., NORI SHARGH D., ATTAR H., YAHYAEI H., MOUSAVI S.N.. NMR ANALYSIS AND HYBRID-DFT STUDY OF THREE-DIMENTIONAL AROMATICITY IN DIBORANE, DIALANE, DIGALANE AND DIINDANE. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY)[Internet]. 2010;20(76 (CHEMISTRY ISSUE)):93-100. Available from: https://sid.ir/paper/357608/en

IEEE: Copy

GH.A. KASAEI, D. NORI SHARGH, H. ATTAR, H. YAHYAEI, and S.N. MOUSAVI, “NMR ANALYSIS AND HYBRID-DFT STUDY OF THREE-DIMENTIONAL AROMATICITY IN DIBORANE, DIALANE, DIGALANE AND DIINDANE,” JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), vol. 20, no. 76 (CHEMISTRY ISSUE), pp. 93–100, 2010, [Online]. Available: https://sid.ir/paper/357608/en

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