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Paper Information

Journal:   JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY)   SUMMER 2010 , Volume 20 , Number 76 (CHEMISTRY ISSUE); Page(s) 93 To 100.
 
Paper: 

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

 
 
Author(s):  KASAEI GH.A., NORI SHARGH D.*, ATTAR H., YAHYAEI H., MOUSAVI S.N.
 
* CHEMISTRY DEPARTMENT, ARAK BRANCH, ISLAMIC AZAD UNIVERSITY, ARAK, IRAN
 
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.

 
Keyword(s): HYBRID-DFT CALCULATIONS, NICS, DIBORANE, DIALANE, DIGALANE, DIINDANE
 
 
References: 
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Citations: 
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+ Click to Cite.
APA: Copy

KASAEI, G., & NORI SHARGH, D., & ATTAR, H., & YAHYAEI, H., & MOUSAVI, S. (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. https://www.sid.ir/en/journal/ViewPaper.aspx?id=211105



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). 2010 [cited 2021October24];20(76 (CHEMISTRY ISSUE)):93-100. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=211105



IEEE: Copy

KASAEI, G., NORI SHARGH, D., ATTAR, H., YAHYAEI, H., MOUSAVI, S., 2010. NMR ANALYSIS AND HYBRID-DFT STUDY OF THREE-DIMENTIONAL AROMATICITY IN DIBORANE, DIALANE, DIGALANE AND DIINDANE. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), [online] 20(76 (CHEMISTRY ISSUE)), pp.93-100. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=211105.



 
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