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Synthesis, molecular structure, hydrogen-bonding, NBO and chemical reactivity analysis of a novel 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane: A combined experimental and theoretical (DFT and QTAIM) approach.
- Source :
-
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy . Sep2013, Vol. 113, p378-385. 8p. - Publication Year :
- 2013
-
Abstract
- Highlights: [•] FT-IR spectrum of the studied compound was recorded and compared with the theoretical result. [•] All the theoretical calculations were made using DFT/B3LYP/6-31G(d,p) method. [•] NBO analysis are performed to determine the hyperconjugative interactions. [•] QTAIM analysis are performed to determine hydrogen bonding. [•] Chemical reactivity has been explained with the aid of electronic descriptors. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 13861425
- Volume :
- 113
- Database :
- Academic Search Index
- Journal :
- Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 89311324
- Full Text :
- https://doi.org/10.1016/j.saa.2013.04.121