The effects of substitutions on structure, electron density, resonance and intramolecular hydrogen bonding strength in 3-mercapto-propenethial

Journal of Molecular Structure: THEOCHEM

Volumn 960, Issue 1-3, 2010, Pages 1-9

  Raissi, Heidar ^a   Nadim, Emad Saleh ^b   Yoosefian, Mehdi ^a   Farzad, Farzaneh ^a   Ghiamati, Ebrahim ^a   Nowroozi, Ali Reza ^c   Fazli, Mustapha ^d   Amoozadeh, Ali ^d  

^a UNIVERSITY OF BIRJAND   (Iran)

^b PAYAME NOOR UNIVERSITY   (Iran)

^c UNIVERSITY OF SISTAN AND BALUCHESTAN   (Iran)

^d SEMNAN UNIVERSITY   (Iran)

Author keywords

3 Mercapto propenethial; AIM; DFT calculations; Harmonic oscillator model of aromaticity index (HOMA); NBO; Related rotamers method; Resonance assisted hydrogen bonds (RAHB)

Indexed keywords

EID: 77958152467     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.08.012     Document Type: Article

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